(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C13H19N5O6 — CID 145454441

About (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 145454441) has the molecular formula C13H19N5O6 and a molecular weight of 341.32 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 145454441
• Molecular Formula: C13H19N5O6
• Molecular Weight: 341.32 g/mol
• Exact Mass: 341.13
• IUPAC Name: (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CC(=O)O)C(=O)O
• InChI: InChI=1S/C13H19N5O6/c1-6(13(23)24)17-12(22)9(2-7-4-15-5-16-7)18-11(21)8(14)3-10(19)20/h4-6,8-9H,2-3,14H2,1H3,(H,15,16)(H,17,22)(H,18,21)(H,19,20)(H,23,24)/t6-,8-,9-/m0/s1
• InChIKey: LDGUZSIPGSPBJP-XVYDVKMFSA-N
• XLogP: -2.17
• TPSA: 187.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	341.32
LogP ≤ 5	-2.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 145454441) is (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

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

What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is LDGUZSIPGSPBJP-XVYDVKMFSA-N. The full InChI is InChI=1S/C13H19N5O6/c1-6(13(23)24)17-12(22)9(2-7-4-15-5-16-7)18-11(21)8(14)3-10(19)20/h4-6,8-9H,2-3,14H2,1H3,(H,15,16)(H,17,22)(H,18,21)(H,19,20)(H,23,24)/t6-,8-,9-/m0/s1.

What are the key properties of (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 341.32 g/mol, XLogP of -2.17, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 145454441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).