(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid

C14H25N5O7 — CID 145456592

About (2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid (PubChem CID 145456592) has the molecular formula C14H25N5O7 and a molecular weight of 375.38 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
• PubChem CID: 145456592
• Molecular Formula: C14H25N5O7
• Molecular Weight: 375.38 g/mol
• Exact Mass: 375.18
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
• SMILES: NCCCC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C14H25N5O7/c15-4-2-1-3-7(16)12(23)18-8(5-10(17)20)13(24)19-9(14(25)26)6-11(21)22/h7-9H,1-6,15-16H2,(H2,17,20)(H,18,23)(H,19,24)(H,21,22)(H,25,26)/t7-,8-,9-/m0/s1
• InChIKey: BYPMOIFBQPEWOH-CIUDSAMLSA-N
• XLogP: -3.15
• TPSA: 227.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.38
LogP ≤ 5	-3.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid (CID 145456592) is (2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid is NCCCC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?

The InChIKey is BYPMOIFBQPEWOH-CIUDSAMLSA-N. The full InChI is InChI=1S/C14H25N5O7/c15-4-2-1-3-7(16)12(23)18-8(5-10(17)20)13(24)19-9(14(25)26)6-11(21)22/h7-9H,1-6,15-16H2,(H2,17,20)(H,18,23)(H,19,24)(H,21,22)(H,25,26)/t7-,8-,9-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid has a molecular weight of 375.38 g/mol, XLogP of -3.15, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid is sourced from PubChem (CID 145456592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).