(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-phosphonooxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid

C15H29N4O9P — CID 146014961

About (2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-phosphonooxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-phosphonooxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid (PubChem CID 146014961) has the molecular formula C15H29N4O9P and a molecular weight of 440.39 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-phosphonooxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-phosphonooxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 146014961
• Molecular Formula: C15H29N4O9P
• Molecular Weight: 440.39 g/mol
• Exact Mass: 440.17
• IUPAC Name: (2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-phosphonooxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)[C@@H](C)OP(=O)(O)O)C(=O)O
• InChI: InChI=1S/C15H29N4O9P/c1-7(2)6-10(15(23)24)19-13(21)9(4-5-11(16)20)18-14(22)12(17)8(3)28-29(25,26)27/h7-10,12H,4-6,17H2,1-3H3,(H2,16,20)(H,18,22)(H,19,21)(H,23,24)(H2,25,26,27)/t8-,9+,10+,12+/m1/s1
• InChIKey: IYBBMZQQZGXVAU-WDCWCFNPSA-N
• XLogP: -1.82
• TPSA: 231.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.39
LogP ≤ 5	-1.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-phosphonooxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-phosphonooxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid (CID 146014961) is (2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-phosphonooxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-phosphonooxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-phosphonooxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)[C@@H](C)OP(=O)(O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-phosphonooxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is IYBBMZQQZGXVAU-WDCWCFNPSA-N. The full InChI is InChI=1S/C15H29N4O9P/c1-7(2)6-10(15(23)24)19-13(21)9(4-5-11(16)20)18-14(22)12(17)8(3)28-29(25,26)27/h7-10,12H,4-6,17H2,1-3H3,(H2,16,20)(H,18,22)(H,19,21)(H,23,24)(H2,25,26,27)/t8-,9+,10+,12+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-phosphonooxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-phosphonooxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 440.39 g/mol, XLogP of -1.82, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-phosphonooxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 146014961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).