3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid

C14H20N6O7 — CID 18493976

About 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid

3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 18493976) has the molecular formula C14H20N6O7 and a molecular weight of 384.35 g/mol. Its IUPAC name is 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid
• PubChem CID: 18493976
• Molecular Formula: C14H20N6O7
• Molecular Weight: 384.35 g/mol
• Exact Mass: 384.14
• IUPAC Name: 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid
• SMILES: NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C14H20N6O7/c15-8(1-7-3-16-6-19-7)13(26)20-9(2-11(22)23)14(27)18-4-10(21)17-5-12(24)25/h3,6,8-9H,1-2,4-5,15H2,(H,16,19)(H,17,21)(H,18,27)(H,20,26)(H,22,23)(H,24,25)
• InChIKey: QKIHCXRDDJCIAT-UHFFFAOYSA-N
• XLogP: -3.44
• TPSA: 216.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.35
LogP ≤ 5	-3.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid (CID 18493976) is 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid is NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NCC(=O)O.

What is the InChIKey of 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid?

The InChIKey is QKIHCXRDDJCIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O7/c15-8(1-7-3-16-6-19-7)13(26)20-9(2-11(22)23)14(27)18-4-10(21)17-5-12(24)25/h3,6,8-9H,1-2,4-5,15H2,(H,16,19)(H,17,21)(H,18,27)(H,20,26)(H,22,23)(H,24,25).

What are the key properties of 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid?

3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 384.35 g/mol, XLogP of -3.44, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18493976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).