[(2R,3S)-3-amino-4-oxoheptan-2-yl] (2S)-2-aminopropanoate;tert-butyl N-[(2R,3S)-2-hydroxy-4-oxoheptan-3-yl]carbamate;(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylpropanoic acid;[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptan-2-yl] 2-methylpropanoate;dihydrochloride

C51H99Cl2N5O19 — CID 161343916

About [(2R,3S)-3-amino-4-oxoheptan-2-yl] (2S)-2-aminopropanoate;tert-butyl N-[(2R,3S)-2-hydroxy-4-oxoheptan-3-yl]carbamate;(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylpropanoic acid;[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptan-2-yl] 2-methylpropanoate;dihydrochloride

[(2R,3S)-3-amino-4-oxoheptan-2-yl] (2S)-2-aminopropanoate;tert-butyl N-[(2R,3S)-2-hydroxy-4-oxoheptan-3-yl]carbamate;(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylpropanoic acid;[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptan-2-yl] 2-methylpropanoate;dihydrochloride (PubChem CID 161343916) has the molecular formula C51H99Cl2N5O19 and a molecular weight of 1157.27 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-oxoheptan-2-yl] (2S)-2-aminopropanoate;tert-butyl N-[(2R,3S)-2-hydroxy-4-oxoheptan-3-yl]carbamate;(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylpropanoic acid;[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptan-2-yl] 2-methylpropanoate;dihydrochloride.

Molecular Properties

• Compound Name: [(2R,3S)-3-amino-4-oxoheptan-2-yl] (2S)-2-aminopropanoate;tert-butyl N-[(2R,3S)-2-hydroxy-4-oxoheptan-3-yl]carbamate;(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylpropanoic acid;[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptan-2-yl] 2-methylpropanoate;dihydrochloride
• PubChem CID: 161343916
• Molecular Formula: C51H99Cl2N5O19
• Molecular Weight: 1157.27 g/mol
• Exact Mass: 1155.63
• IUPAC Name: [(2R,3S)-3-amino-4-oxoheptan-2-yl] (2S)-2-aminopropanoate;tert-butyl N-[(2R,3S)-2-hydroxy-4-oxoheptan-3-yl]carbamate;(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylpropanoic acid;[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptan-2-yl] 2-methylpropanoate;dihydrochloride
• SMILES: CC(C)C(=O)O.CCCC(=O)[C@@H](N)[C@@H](C)OC(=O)[C@H](C)N.CCCC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O.CCCC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(=O)C(C)C.C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.Cl
• InChI: InChI=1S/C16H29NO5.C12H23NO4.C10H20N2O3.C9H17NO5.C4H8O2.2ClH/c1-8-9-12(18)13(11(4)21-14(19)10(2)3)17-15(20)22-16(5,6)7;1-6-7-9(15)10(8(2)14)13-11(16)17-12(3,4)5;1-4-5-8(13)9(12)7(3)15-10(14)6(2)11;1-5(11)6(7(12)13)10-8(14)15-9(2,3)4;1-3(2)4(5)6;;/h10-11,13H,8-9H2,1-7H3,(H,17,20);8,10,14H,6-7H2,1-5H3,(H,13,16);6-7,9H,4-5,11-12H2,1-3H3;5-6,11H,1-4H3,(H,10,14)(H,12,13);3H,1-2H3,(H,5,6);2*1H/t11-,13+;8-,10+;6-,7+,9-;5-,6+;;;/m1101.../s1
• InChIKey: GOBMOSYLZZVIEE-FTZSSVMRSA-N
• XLogP: 6.34
• TPSA: 385.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1157.27
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-oxoheptan-2-yl] (2S)-2-aminopropanoate;tert-butyl N-[(2R,3S)-2-hydroxy-4-oxoheptan-3-yl]carbamate;(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylpropanoic acid;[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptan-2-yl] 2-methylpropanoate;dihydrochloride?

The IUPAC name of [(2R,3S)-3-amino-4-oxoheptan-2-yl] (2S)-2-aminopropanoate;tert-butyl N-[(2R,3S)-2-hydroxy-4-oxoheptan-3-yl]carbamate;(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylpropanoic acid;[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptan-2-yl] 2-methylpropanoate;dihydrochloride (CID 161343916) is [(2R,3S)-3-amino-4-oxoheptan-2-yl] (2S)-2-aminopropanoate;tert-butyl N-[(2R,3S)-2-hydroxy-4-oxoheptan-3-yl]carbamate;(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylpropanoic acid;[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptan-2-yl] 2-methylpropanoate;dihydrochloride.

What is the SMILES notation for [(2R,3S)-3-amino-4-oxoheptan-2-yl] (2S)-2-aminopropanoate;tert-butyl N-[(2R,3S)-2-hydroxy-4-oxoheptan-3-yl]carbamate;(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylpropanoic acid;[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptan-2-yl] 2-methylpropanoate;dihydrochloride?

The canonical SMILES for [(2R,3S)-3-amino-4-oxoheptan-2-yl] (2S)-2-aminopropanoate;tert-butyl N-[(2R,3S)-2-hydroxy-4-oxoheptan-3-yl]carbamate;(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylpropanoic acid;[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptan-2-yl] 2-methylpropanoate;dihydrochloride is CC(C)C(=O)O.CCCC(=O)[C@@H](N)[C@@H](C)OC(=O)[C@H](C)N.CCCC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O.CCCC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(=O)C(C)C.C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.Cl.

What is the InChIKey of [(2R,3S)-3-amino-4-oxoheptan-2-yl] (2S)-2-aminopropanoate;tert-butyl N-[(2R,3S)-2-hydroxy-4-oxoheptan-3-yl]carbamate;(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylpropanoic acid;[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptan-2-yl] 2-methylpropanoate;dihydrochloride?

The InChIKey is GOBMOSYLZZVIEE-FTZSSVMRSA-N. The full InChI is InChI=1S/C16H29NO5.C12H23NO4.C10H20N2O3.C9H17NO5.C4H8O2.2ClH/c1-8-9-12(18)13(11(4)21-14(19)10(2)3)17-15(20)22-16(5,6)7;1-6-7-9(15)10(8(2)14)13-11(16)17-12(3,4)5;1-4-5-8(13)9(12)7(3)15-10(14)6(2)11;1-5(11)6(7(12)13)10-8(14)15-9(2,3)4;1-3(2)4(5)6;;/h10-11,13H,8-9H2,1-7H3,(H,17,20);8,10,14H,6-7H2,1-5H3,(H,13,16);6-7,9H,4-5,11-12H2,1-3H3;5-6,11H,1-4H3,(H,10,14)(H,12,13);3H,1-2H3,(H,5,6);2*1H/t11-,13+;8-,10+;6-,7+,9-;5-,6+;;;/m1101.../s1.

What are the key properties of [(2R,3S)-3-amino-4-oxoheptan-2-yl] (2S)-2-aminopropanoate;tert-butyl N-[(2R,3S)-2-hydroxy-4-oxoheptan-3-yl]carbamate;(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylpropanoic acid;[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptan-2-yl] 2-methylpropanoate;dihydrochloride?

[(2R,3S)-3-amino-4-oxoheptan-2-yl] (2S)-2-aminopropanoate;tert-butyl N-[(2R,3S)-2-hydroxy-4-oxoheptan-3-yl]carbamate;(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylpropanoic acid;[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptan-2-yl] 2-methylpropanoate;dihydrochloride has a molecular weight of 1157.27 g/mol, XLogP of 6.34, 22 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-amino-4-oxoheptan-2-yl] (2S)-2-aminopropanoate;tert-butyl N-[(2R,3S)-2-hydroxy-4-oxoheptan-3-yl]carbamate;(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylpropanoic acid;[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptan-2-yl] 2-methylpropanoate;dihydrochloride is sourced from PubChem (CID 161343916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).