3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid

C14H21N5O7 — CID 18224239

About 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid

3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 18224239) has the molecular formula C14H21N5O7 and a molecular weight of 371.35 g/mol. Its IUPAC name is 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
• PubChem CID: 18224239
• Molecular Formula: C14H21N5O7
• Molecular Weight: 371.35 g/mol
• Exact Mass: 371.14
• IUPAC Name: 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
• SMILES: CC(O)C(N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C14H21N5O7/c1-6(20)11(15)13(24)18-8(3-10(21)22)12(23)19-9(14(25)26)2-7-4-16-5-17-7/h4-6,8-9,11,20H,2-3,15H2,1H3,(H,16,17)(H,18,24)(H,19,23)(H,21,22)(H,25,26)
• InChIKey: NOWXWJLVGTVJKM-UHFFFAOYSA-N
• XLogP: -2.81
• TPSA: 207.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.35
LogP ≤ 5	-2.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid (CID 18224239) is 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid is CC(O)C(N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid?

The InChIKey is NOWXWJLVGTVJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O7/c1-6(20)11(15)13(24)18-8(3-10(21)22)12(23)19-9(14(25)26)2-7-4-16-5-17-7/h4-6,8-9,11,20H,2-3,15H2,1H3,(H,16,17)(H,18,24)(H,19,23)(H,21,22)(H,25,26).

What are the key properties of 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid?

3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 371.35 g/mol, XLogP of -2.81, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18224239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).