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

C13H20N4O6 — CID 134716625

IUPAC(2S)-2-(1-carboxyethylamino)-4-[[(1R)-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-VYDKEIKOSA-N
MW328.33 g/mol
LogP-1.10
Rot. Bonds11

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

(2S)-2-(1-carboxyethylamino)-4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid (PubChem CID 134716625) has the molecular formula C13H20N4O6 and a molecular weight of 328.33 g/mol. Its IUPAC name is (2S)-2-(1-carboxyethylamino)-4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-(1-carboxyethylamino)-4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid
PubChem CID134716625
Molecular FormulaC13H20N4O6
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name(2S)-2-(1-carboxyethylamino)-4-[[(1R)-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-VYDKEIKOSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-carboxyethylamino)-4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid?
The IUPAC name of (2S)-2-(1-carboxyethylamino)-4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid (CID 134716625) is (2S)-2-(1-carboxyethylamino)-4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-(1-carboxyethylamino)-4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-(1-carboxyethylamino)-4-[[(1R)-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-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid?
The InChIKey is WLNNYKMTYVPSDL-VYDKEIKOSA-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-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid?
(2S)-2-(1-carboxyethylamino)-4-[[(1R)-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-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid is sourced from PubChem (CID 134716625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).