(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid

C18H31N5O7 — CID 6475796

About (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid (PubChem CID 6475796) has the molecular formula C18H31N5O7 and a molecular weight of 429.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
• PubChem CID: 6475796
• Molecular Formula: C18H31N5O7
• Molecular Weight: 429.47 g/mol
• Exact Mass: 429.22
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
• SMILES: CC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)O
• InChI: InChI=1S/C18H31N5O7/c1-3-12(22-16(26)11(20)6-4-5-9-19)17(27)23-13(18(28)29)10-21-14(24)7-8-15(25)30-2/h7-8,11-13H,3-6,9-10,19-20H2,1-2H3,(H,21,24)(H,22,26)(H,23,27)(H,28,29)/b8-7+/t11-,12-,13-/m0/s1
• InChIKey: OLDLPGRERWUOKW-UNNQQDACSA-N
• XLogP: -2.25
• TPSA: 202.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.47
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid (CID 6475796) is (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid is CC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?

The InChIKey is OLDLPGRERWUOKW-UNNQQDACSA-N. The full InChI is InChI=1S/C18H31N5O7/c1-3-12(22-16(26)11(20)6-4-5-9-19)17(27)23-13(18(28)29)10-21-14(24)7-8-15(25)30-2/h7-8,11-13H,3-6,9-10,19-20H2,1-2H3,(H,21,24)(H,22,26)(H,23,27)(H,28,29)/b8-7+/t11-,12-,13-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid has a molecular weight of 429.47 g/mol, XLogP of -2.25, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 6475796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).