(2S)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoic acid

C14H22N6O6 — CID 70403535

About (2S)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoic acid

(2S)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoic acid (PubChem CID 70403535) has the molecular formula C14H22N6O6 and a molecular weight of 370.37 g/mol. Its IUPAC name is (2S)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoic acid
• PubChem CID: 70403535
• Molecular Formula: C14H22N6O6
• Molecular Weight: 370.37 g/mol
• Exact Mass: 370.16
• IUPAC Name: (2S)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoic acid
• SMILES: NC(=O)C[C@H](N)C(=O)N[C@@H](CCN[C@@H](Cc1cnc[nH]1)C(=O)O)C(=O)O
• InChI: InChI=1S/C14H22N6O6/c15-8(4-11(16)21)12(22)20-9(13(23)24)1-2-18-10(14(25)26)3-7-5-17-6-19-7/h5-6,8-10,18H,1-4,15H2,(H2,16,21)(H,17,19)(H,20,22)(H,23,24)(H,25,26)/t8-,9-,10-/m0/s1
• InChIKey: YPCBGLUIAJLKMW-GUBZILKMSA-N
• XLogP: -2.84
• TPSA: 213.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.37
LogP ≤ 5	-2.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoic acid?

The IUPAC name of (2S)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoic acid (CID 70403535) is (2S)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoic acid.

What is the SMILES notation for (2S)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoic acid?

The canonical SMILES for (2S)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoic acid is NC(=O)C[C@H](N)C(=O)N[C@@H](CCN[C@@H](Cc1cnc[nH]1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoic acid?

The InChIKey is YPCBGLUIAJLKMW-GUBZILKMSA-N. The full InChI is InChI=1S/C14H22N6O6/c15-8(4-11(16)21)12(22)20-9(13(23)24)1-2-18-10(14(25)26)3-7-5-17-6-19-7/h5-6,8-10,18H,1-4,15H2,(H2,16,21)(H,17,19)(H,20,22)(H,23,24)(H,25,26)/t8-,9-,10-/m0/s1.

What are the key properties of (2S)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoic acid?

(2S)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoic acid has a molecular weight of 370.37 g/mol, XLogP of -2.84, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoic acid is sourced from PubChem (CID 70403535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).