(2S)-2-[[(4R)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid

C16H29N5O6 — CID 88666635

About (2S)-2-[[(4R)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid

(2S)-2-[[(4R)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid (PubChem CID 88666635) has the molecular formula C16H29N5O6 and a molecular weight of 387.44 g/mol. Its IUPAC name is (2S)-2-[[(4R)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4R)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid
• PubChem CID: 88666635
• Molecular Formula: C16H29N5O6
• Molecular Weight: 387.44 g/mol
• Exact Mass: 387.21
• IUPAC Name: (2S)-2-[[(4R)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid
• SMILES: CC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)O)C(N)=O
• InChI: InChI=1S/C16H29N5O6/c1-9(19-10(2)22)15(25)21-11(14(18)24)6-7-13(23)20-12(16(26)27)5-3-4-8-17/h9,11-12H,3-8,17H2,1-2H3,(H2,18,24)(H,19,22)(H,20,23)(H,21,25)(H,26,27)/t9-,11+,12-/m0/s1
• InChIKey: NDGLGQFFLPVULE-WCQGTBRESA-N
• XLogP: -2.04
• TPSA: 193.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.44
LogP ≤ 5	-2.04
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 (2S)-2-[[(4R)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid?

The IUPAC name of (2S)-2-[[(4R)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid (CID 88666635) is (2S)-2-[[(4R)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid.

What is the SMILES notation for (2S)-2-[[(4R)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid?

The canonical SMILES for (2S)-2-[[(4R)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid is CC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)O)C(N)=O.

What is the InChIKey of (2S)-2-[[(4R)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid?

The InChIKey is NDGLGQFFLPVULE-WCQGTBRESA-N. The full InChI is InChI=1S/C16H29N5O6/c1-9(19-10(2)22)15(25)21-11(14(18)24)6-7-13(23)20-12(16(26)27)5-3-4-8-17/h9,11-12H,3-8,17H2,1-2H3,(H2,18,24)(H,19,22)(H,20,23)(H,21,25)(H,26,27)/t9-,11+,12-/m0/s1.

What are the key properties of (2S)-2-[[(4R)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid?

(2S)-2-[[(4R)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid has a molecular weight of 387.44 g/mol, XLogP of -2.04, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4R)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid is sourced from PubChem (CID 88666635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).