(4S)-5-[[(1R)-1-carboxyethyl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid

C14H26N4O6 — CID 10360239

About (4S)-5-[[(1R)-1-carboxyethyl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(1R)-1-carboxyethyl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid (PubChem CID 10360239) has the molecular formula C14H26N4O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is (4S)-5-[[(1R)-1-carboxyethyl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(1R)-1-carboxyethyl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 10360239
• Molecular Formula: C14H26N4O6
• Molecular Weight: 346.38 g/mol
• Exact Mass: 346.19
• IUPAC Name: (4S)-5-[[(1R)-1-carboxyethyl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
• SMILES: C[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(=O)O
• InChI: InChI=1S/C14H26N4O6/c1-8(14(23)24)17-13(22)10(5-6-11(19)20)18-12(21)9(16)4-2-3-7-15/h8-10H,2-7,15-16H2,1H3,(H,17,22)(H,18,21)(H,19,20)(H,23,24)/t8-,9+,10+/m1/s1
• InChIKey: GJJQCBVRWDGLMQ-UTLUCORTSA-N
• XLogP: -1.62
• TPSA: 184.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	346.38
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(1R)-1-carboxyethyl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(1R)-1-carboxyethyl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid (CID 10360239) is (4S)-5-[[(1R)-1-carboxyethyl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(1R)-1-carboxyethyl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(1R)-1-carboxyethyl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid is C[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(=O)O.

What is the InChIKey of (4S)-5-[[(1R)-1-carboxyethyl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid?

The InChIKey is GJJQCBVRWDGLMQ-UTLUCORTSA-N. The full InChI is InChI=1S/C14H26N4O6/c1-8(14(23)24)17-13(22)10(5-6-11(19)20)18-12(21)9(16)4-2-3-7-15/h8-10H,2-7,15-16H2,1H3,(H,17,22)(H,18,21)(H,19,20)(H,23,24)/t8-,9+,10+/m1/s1.

What are the key properties of (4S)-5-[[(1R)-1-carboxyethyl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(1R)-1-carboxyethyl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid has a molecular weight of 346.38 g/mol, XLogP of -1.62, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(1R)-1-carboxyethyl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10360239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).