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

C13H20N4O6 — CID 134820226

IUPAC(2S)-2-(1-carboxyethylamino)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid
SMILESCC(N[C@@H](CCN[C@@H](Cc1cnc[nH]1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C13H20N4O6/c1-7(11(18)19)17-9(12(20)21)2-3-15-10(13(22)23)4-8-5-14-6-16-8/h5-7,9-10,15,17H,2-4H2,1H3,(H,14,16)(H,18,19)(H,20,21)(H,22,23)/t7?,9-,10-/m0/s1
InChIKeyWLNNYKMTYVPSDL-IVNRZZHDSA-N
MW328.33 g/mol
LogP-1.10
Rot. Bonds11

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

(2S)-2-(1-carboxyethylamino)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid (PubChem CID 134820226) has the molecular formula C13H20N4O6 and a molecular weight of 328.33 g/mol. Its IUPAC name is (2S)-2-(1-carboxyethylamino)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-(1-carboxyethylamino)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid
PubChem CID134820226
Molecular FormulaC13H20N4O6
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name(2S)-2-(1-carboxyethylamino)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid
SMILESCC(N[C@@H](CCN[C@@H](Cc1cnc[nH]1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C13H20N4O6/c1-7(11(18)19)17-9(12(20)21)2-3-15-10(13(22)23)4-8-5-14-6-16-8/h5-7,9-10,15,17H,2-4H2,1H3,(H,14,16)(H,18,19)(H,20,21)(H,22,23)/t7?,9-,10-/m0/s1
InChIKeyWLNNYKMTYVPSDL-IVNRZZHDSA-N
XLogP-1.10
TPSA164.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.33
LogP ≤ 5-1.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(1-carboxyethylamino)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
CID 90892111
(2S)-2-[2-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]hydrazinyl]-3-methylbutanoic acid
CID 175768754
(2S)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoic acid
CID 70403535
(2S)-3-(1H-imidazol-5-yl)-2-(2-nitrosopropanoylamino)propanoic acid
CID 88923241
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
CID 18611837
(2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 178181329
2-(3-aminobutan-2-ylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 22319441
CID 158288818
CID 158288818
(2S)-2-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]octanoic acid
CID 59101024
(2R)-3-(1H-imidazol-5-yl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870385
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
CID 18235916
CID 162305209
CID 162305209

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-carboxyethylamino)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid?
The IUPAC name of (2S)-2-(1-carboxyethylamino)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid (CID 134820226) is (2S)-2-(1-carboxyethylamino)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-(1-carboxyethylamino)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-(1-carboxyethylamino)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid is CC(N[C@@H](CCN[C@@H](Cc1cnc[nH]1)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(1-carboxyethylamino)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid?
The InChIKey is WLNNYKMTYVPSDL-IVNRZZHDSA-N. The full InChI is InChI=1S/C13H20N4O6/c1-7(11(18)19)17-9(12(20)21)2-3-15-10(13(22)23)4-8-5-14-6-16-8/h5-7,9-10,15,17H,2-4H2,1H3,(H,14,16)(H,18,19)(H,20,21)(H,22,23)/t7?,9-,10-/m0/s1.
What are the key properties of (2S)-2-(1-carboxyethylamino)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid?
(2S)-2-(1-carboxyethylamino)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid has a molecular weight of 328.33 g/mol, XLogP of -1.10, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-carboxyethylamino)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid is sourced from PubChem (CID 134820226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).