(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;2,4-dichloropyrimidine;methyl (2S)-2-amino-3-[(4-chloropyrimidin-2-yl)amino]propanoate;methyl (2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C86H96Cl12N22O21 — CID 160621043

About (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;2,4-dichloropyrimidine;methyl (2S)-2-amino-3-[(4-chloropyrimidin-2-yl)amino]propanoate;methyl (2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;2,4-dichloropyrimidine;methyl (2S)-2-amino-3-[(4-chloropyrimidin-2-yl)amino]propanoate;methyl (2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 160621043) has the molecular formula C86H96Cl12N22O21 and a molecular weight of 2199.28 g/mol. Its IUPAC name is (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;2,4-dichloropyrimidine;methyl (2S)-2-amino-3-[(4-chloropyrimidin-2-yl)amino]propanoate;methyl (2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;2,4-dichloropyrimidine;methyl (2S)-2-amino-3-[(4-chloropyrimidin-2-yl)amino]propanoate;methyl (2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 160621043
• Molecular Formula: C86H96Cl12N22O21
• Molecular Weight: 2199.28 g/mol
• Exact Mass: 2192.34
• IUPAC Name: (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;2,4-dichloropyrimidine;methyl (2S)-2-amino-3-[(4-chloropyrimidin-2-yl)amino]propanoate;methyl (2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CN)C(=O)O.CC(C)(C)OC(=O)N[C@@H](CNc1nccc(Cl)n1)C(=O)O.COC(=O)[C@@H](N)CNc1nccc(Cl)n1.COC(=O)[C@H](CNc1nccc(Cl)n1)NC(=O)OC(C)(C)C.Clc1ccnc(Cl)n1.O=C(N[C@@H](CNc1nccc(Cl)n1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2.O=C(O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2
• InChI: InChI=1S/C24H19Cl4N5O4.C17H12Cl3NO3.C13H19ClN4O4.C12H17ClN4O4.C8H11ClN4O2.C8H16N2O4.C4H2Cl2N2/c25-14-3-1-12(2-4-14)22(35)33-8-6-15-13(11-33)9-16(26)19(20(15)28)21(34)31-17(23(36)37)10-30-24-29-7-5-18(27)32-24;18-11-3-1-9(2-4-11)16(22)21-6-5-12-10(8-21)7-13(19)14(15(12)20)17(23)24;1-13(2,3)22-12(20)17-8(10(19)21-4)7-16-11-15-6-5-9(14)18-11;1-12(2,3)21-11(20)16-7(9(18)19)6-15-10-14-5-4-8(13)17-10;1-15-7(14)5(10)4-12-8-11-3-2-6(9)13-8;1-8(2,3)14-7(13)10-5(4-9)6(11)12;5-3-1-2-7-4(6)8-3/h1-5,7,9,17H,6,8,10-11H2,(H,31,34)(H,36,37)(H,29,30,32);1-4,7H,5-6,8H2,(H,23,24);5-6,8H,7H2,1-4H3,(H,17,20)(H,15,16,18);4-5,7H,6H2,1-3H3,(H,16,20)(H,18,19)(H,14,15,17);2-3,5H,4,10H2,1H3,(H,11,12,13);5H,4,9H2,1-3H3,(H,10,13)(H,11,12);1-2H/t17-;;8-;7-;2*5-;/m0.0000./s1
• InChIKey: RGSAEIQIOPWOIJ-RNKTXKCBSA-N
• XLogP: 14.00
• TPSA: 615.57 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2199.28
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;2,4-dichloropyrimidine;methyl (2S)-2-amino-3-[(4-chloropyrimidin-2-yl)amino]propanoate;methyl (2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;2,4-dichloropyrimidine;methyl (2S)-2-amino-3-[(4-chloropyrimidin-2-yl)amino]propanoate;methyl (2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 160621043) is (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;2,4-dichloropyrimidine;methyl (2S)-2-amino-3-[(4-chloropyrimidin-2-yl)amino]propanoate;methyl (2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;2,4-dichloropyrimidine;methyl (2S)-2-amino-3-[(4-chloropyrimidin-2-yl)amino]propanoate;methyl (2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;2,4-dichloropyrimidine;methyl (2S)-2-amino-3-[(4-chloropyrimidin-2-yl)amino]propanoate;methyl (2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](CN)C(=O)O.CC(C)(C)OC(=O)N[C@@H](CNc1nccc(Cl)n1)C(=O)O.COC(=O)[C@@H](N)CNc1nccc(Cl)n1.COC(=O)[C@H](CNc1nccc(Cl)n1)NC(=O)OC(C)(C)C.Clc1ccnc(Cl)n1.O=C(N[C@@H](CNc1nccc(Cl)n1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2.O=C(O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2.

What is the InChIKey of (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;2,4-dichloropyrimidine;methyl (2S)-2-amino-3-[(4-chloropyrimidin-2-yl)amino]propanoate;methyl (2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is RGSAEIQIOPWOIJ-RNKTXKCBSA-N. The full InChI is InChI=1S/C24H19Cl4N5O4.C17H12Cl3NO3.C13H19ClN4O4.C12H17ClN4O4.C8H11ClN4O2.C8H16N2O4.C4H2Cl2N2/c25-14-3-1-12(2-4-14)22(35)33-8-6-15-13(11-33)9-16(26)19(20(15)28)21(34)31-17(23(36)37)10-30-24-29-7-5-18(27)32-24;18-11-3-1-9(2-4-11)16(22)21-6-5-12-10(8-21)7-13(19)14(15(12)20)17(23)24;1-13(2,3)22-12(20)17-8(10(19)21-4)7-16-11-15-6-5-9(14)18-11;1-12(2,3)21-11(20)16-7(9(18)19)6-15-10-14-5-4-8(13)17-10;1-15-7(14)5(10)4-12-8-11-3-2-6(9)13-8;1-8(2,3)14-7(13)10-5(4-9)6(11)12;5-3-1-2-7-4(6)8-3/h1-5,7,9,17H,6,8,10-11H2,(H,31,34)(H,36,37)(H,29,30,32);1-4,7H,5-6,8H2,(H,23,24);5-6,8H,7H2,1-4H3,(H,17,20)(H,15,16,18);4-5,7H,6H2,1-3H3,(H,16,20)(H,18,19)(H,14,15,17);2-3,5H,4,10H2,1H3,(H,11,12,13);5H,4,9H2,1-3H3,(H,10,13)(H,11,12);1-2H/t17-;;8-;7-;2*5-;/m0.0000./s1.

What are the key properties of (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;2,4-dichloropyrimidine;methyl (2S)-2-amino-3-[(4-chloropyrimidin-2-yl)amino]propanoate;methyl (2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;2,4-dichloropyrimidine;methyl (2S)-2-amino-3-[(4-chloropyrimidin-2-yl)amino]propanoate;methyl (2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 2199.28 g/mol, XLogP of 14.00, 26 rotatable bonds, 14 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;2,4-dichloropyrimidine;methyl (2S)-2-amino-3-[(4-chloropyrimidin-2-yl)amino]propanoate;methyl (2S)-3-[(4-chloropyrimidin-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 160621043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).