(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid

C24H34N4O12P2 — CID 162451282

About (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid (PubChem CID 162451282) has the molecular formula C24H34N4O12P2 and a molecular weight of 632.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
• PubChem CID: 162451282
• Molecular Formula: C24H34N4O12P2
• Molecular Weight: 632.50 g/mol
• Exact Mass: 632.16
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
• InChI: InChI=1S/C24H34N4O12P2/c25-12-2-1-3-20(27-22(29)19(26)13-15-4-8-17(9-5-15)39-41(33,34)35)23(30)28-21(24(31)32)14-16-6-10-18(11-7-16)40-42(36,37)38/h4-11,19-21H,1-3,12-14,25-26H2,(H,27,29)(H,28,30)(H,31,32)(H2,33,34,35)(H2,36,37,38)/t19-,20-,21-/m0/s1
• InChIKey: VRTXLTRHCFPBFS-ACRUOGEOSA-N
• XLogP: -0.07
• TPSA: 281.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.50
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid (CID 162451282) is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid is NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid?

The InChIKey is VRTXLTRHCFPBFS-ACRUOGEOSA-N. The full InChI is InChI=1S/C24H34N4O12P2/c25-12-2-1-3-20(27-22(29)19(26)13-15-4-8-17(9-5-15)39-41(33,34)35)23(30)28-21(24(31)32)14-16-6-10-18(11-7-16)40-42(36,37)38/h4-11,19-21H,1-3,12-14,25-26H2,(H,27,29)(H,28,30)(H,31,32)(H2,33,34,35)(H2,36,37,38)/t19-,20-,21-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid?

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid has a molecular weight of 632.50 g/mol, XLogP of -0.07, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid is sourced from PubChem (CID 162451282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).