methyl (2S)-2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-amino-3-methyl-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoate;(2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoic acid;(1S)-1-phenylethanamine

C107H154N14O23 — CID 158543019

About methyl (2S)-2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-amino-3-methyl-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoate;(2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoic acid;(1S)-1-phenylethanamine

methyl (2S)-2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-amino-3-methyl-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoate;(2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoic acid;(1S)-1-phenylethanamine (PubChem CID 158543019) has the molecular formula C107H154N14O23 and a molecular weight of 2004.48 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-amino-3-methyl-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoate;(2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoic acid;(1S)-1-phenylethanamine.

Molecular Properties

• Compound Name: methyl (2S)-2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-amino-3-methyl-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoate;(2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoic acid;(1S)-1-phenylethanamine
• PubChem CID: 158543019
• Molecular Formula: C107H154N14O23
• Molecular Weight: 2004.48 g/mol
• Exact Mass: 2003.13
• IUPAC Name: methyl (2S)-2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-amino-3-methyl-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoate;(2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoic acid;(1S)-1-phenylethanamine
• SMILES: COC(=O)[C@@H](N)C(C)(C)NC(=O)OC(C)(C)C.COC(=O)[C@@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(C)(C)NC(=O)OC(C)(C)C.COC(=O)[C@@H](N[C@@H](C)c1ccccc1)C(C)(C)N.COC(=O)[C@@H](N[C@@H](C)c1ccccc1)C(C)(C)NC(=O)OC(C)(C)C.COC(=O)[C@@H](N[C@@H](C)c1ccccc1)C(C)(C)[N+](=O)[O-].C[C@H](N)c1ccccc1.C[C@H](N[C@H](C(=O)O)C(C)(C)[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C28H31N3O5.C19H30N2O4.C14H20N2O4.C14H22N2O2.C13H18N2O4.C11H22N2O4.C8H11N/c1-27(2,3)36-26(34)31-28(4,5)23(25(33)35-6)30-24(32)21-15-11-19(12-16-21)9-7-8-10-20-13-17-22(29)18-14-20;1-13(14-11-9-8-10-12-14)20-15(16(22)24-7)19(5,6)21-17(23)25-18(2,3)4;1-10(11-8-6-5-7-9-11)15-12(13(17)20-4)14(2,3)16(18)19;1-10(11-8-6-5-7-9-11)16-12(13(17)18-4)14(2,3)15;1-9(10-7-5-4-6-8-10)14-11(12(16)17)13(2,3)15(18)19;1-10(2,3)17-9(15)13-11(4,5)7(12)8(14)16-6;1-7(9)8-5-3-2-4-6-8/h11-18,23H,29H2,1-6H3,(H,30,32)(H,31,34);8-13,15,20H,1-7H3,(H,21,23);5-10,12,15H,1-4H3;5-10,12,16H,15H2,1-4H3;4-9,11,14H,1-3H3,(H,16,17);7H,12H2,1-6H3,(H,13,15);2-7H,9H2,1H3/t23-;13-,15+;2*10-,12+;9-,11+;2*7-/m1000010/s1
• InChIKey: HOTKSLZGGFWHQE-GGZRJWHDSA-N
• XLogP: 14.32
• TPSA: 551.37 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 30
• Rotatable Bonds: 32
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2004.48
LogP ≤ 5	14.32
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-amino-3-methyl-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoate;(2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoic acid;(1S)-1-phenylethanamine?

The IUPAC name of methyl (2S)-2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-amino-3-methyl-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoate;(2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoic acid;(1S)-1-phenylethanamine (CID 158543019) is methyl (2S)-2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-amino-3-methyl-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoate;(2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoic acid;(1S)-1-phenylethanamine.

What is the SMILES notation for methyl (2S)-2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-amino-3-methyl-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoate;(2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoic acid;(1S)-1-phenylethanamine?

The canonical SMILES for methyl (2S)-2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-amino-3-methyl-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoate;(2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoic acid;(1S)-1-phenylethanamine is COC(=O)[C@@H](N)C(C)(C)NC(=O)OC(C)(C)C.COC(=O)[C@@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(C)(C)NC(=O)OC(C)(C)C.COC(=O)[C@@H](N[C@@H](C)c1ccccc1)C(C)(C)N.COC(=O)[C@@H](N[C@@H](C)c1ccccc1)C(C)(C)NC(=O)OC(C)(C)C.COC(=O)[C@@H](N[C@@H](C)c1ccccc1)C(C)(C)[N+](=O)[O-].C[C@H](N)c1ccccc1.C[C@H](N[C@H](C(=O)O)C(C)(C)[N+](=O)[O-])c1ccccc1.

What is the InChIKey of methyl (2S)-2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-amino-3-methyl-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoate;(2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoic acid;(1S)-1-phenylethanamine?

The InChIKey is HOTKSLZGGFWHQE-GGZRJWHDSA-N. The full InChI is InChI=1S/C28H31N3O5.C19H30N2O4.C14H20N2O4.C14H22N2O2.C13H18N2O4.C11H22N2O4.C8H11N/c1-27(2,3)36-26(34)31-28(4,5)23(25(33)35-6)30-24(32)21-15-11-19(12-16-21)9-7-8-10-20-13-17-22(29)18-14-20;1-13(14-11-9-8-10-12-14)20-15(16(22)24-7)19(5,6)21-17(23)25-18(2,3)4;1-10(11-8-6-5-7-9-11)15-12(13(17)20-4)14(2,3)16(18)19;1-10(11-8-6-5-7-9-11)16-12(13(17)18-4)14(2,3)15;1-9(10-7-5-4-6-8-10)14-11(12(16)17)13(2,3)15(18)19;1-10(2,3)17-9(15)13-11(4,5)7(12)8(14)16-6;1-7(9)8-5-3-2-4-6-8/h11-18,23H,29H2,1-6H3,(H,30,32)(H,31,34);8-13,15,20H,1-7H3,(H,21,23);5-10,12,15H,1-4H3;5-10,12,16H,15H2,1-4H3;4-9,11,14H,1-3H3,(H,16,17);7H,12H2,1-6H3,(H,13,15);2-7H,9H2,1H3/t23-;13-,15+;2*10-,12+;9-,11+;2*7-/m1000010/s1.

What are the key properties of methyl (2S)-2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-amino-3-methyl-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoate;(2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoic acid;(1S)-1-phenylethanamine?

methyl (2S)-2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-amino-3-methyl-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoate;(2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoic acid;(1S)-1-phenylethanamine has a molecular weight of 2004.48 g/mol, XLogP of 14.32, 32 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-amino-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-amino-3-methyl-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(1S)-1-phenylethyl]amino]butanoate;methyl (2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoate;(2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoic acid;(1S)-1-phenylethanamine is sourced from PubChem (CID 158543019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).