(2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]butanoic acid

C16H25N7O7 — CID 14808269

About (2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]butanoic acid

(2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]butanoic acid (PubChem CID 14808269) has the molecular formula C16H25N7O7 and a molecular weight of 427.42 g/mol. Its IUPAC name is (2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]butanoic acid
• PubChem CID: 14808269
• Molecular Formula: C16H25N7O7
• Molecular Weight: 427.42 g/mol
• Exact Mass: 427.18
• IUPAC Name: (2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]butanoic acid
• SMILES: C[C@@H](N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@H](NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C16H25N7O7/c1-7(22-10(15(27)28)2-8-4-19-6-21-8)13(16(29)30)23-12(25)5-20-14(26)9(17)3-11(18)24/h4,6-7,9-10,13,22H,2-3,5,17H2,1H3,(H2,18,24)(H,19,21)(H,20,26)(H,23,25)(H,27,28)(H,29,30)/t7-,9+,10+,13+/m1/s1
• InChIKey: JTRRHIVOOQBOFC-BDXNGKNPSA-N
• XLogP: -3.73
• TPSA: 242.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.42
LogP ≤ 5	-3.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]butanoic acid?

The IUPAC name of (2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]butanoic acid (CID 14808269) is (2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]butanoic acid.

What is the SMILES notation for (2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]butanoic acid?

The canonical SMILES for (2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]butanoic acid is C[C@@H](N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@H](NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)O.

What is the InChIKey of (2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]butanoic acid?

The InChIKey is JTRRHIVOOQBOFC-BDXNGKNPSA-N. The full InChI is InChI=1S/C16H25N7O7/c1-7(22-10(15(27)28)2-8-4-19-6-21-8)13(16(29)30)23-12(25)5-20-14(26)9(17)3-11(18)24/h4,6-7,9-10,13,22H,2-3,5,17H2,1H3,(H2,18,24)(H,19,21)(H,20,26)(H,23,25)(H,27,28)(H,29,30)/t7-,9+,10+,13+/m1/s1.

What are the key properties of (2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]butanoic acid?

(2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]butanoic acid has a molecular weight of 427.42 g/mol, XLogP of -3.73, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 14808269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).