(2S)-4-hydroxy-2-(1H-imidazol-5-ylmethylcarbamoylamino)butanoic acid

C9H14N4O4 — CID 107828209

IUPAC(2S)-4-hydroxy-2-(1H-imidazol-5-ylmethylcarbamoylamino)butanoic acid
SMILESO=C(NCc1cnc[nH]1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C9H14N4O4/c14-2-1-7(8(15)16)13-9(17)11-4-6-3-10-5-12-6/h3,5,7,14H,1-2,4H2,(H,10,12)(H,15,16)(H2,11,13,17)/t7-/m0/s1
InChIKeyHOIABOSPXXZYPR-ZETCQYMHSA-N
MW242.23 g/mol
LogP-0.96
Rot. Bonds6

About (2S)-4-hydroxy-2-(1H-imidazol-5-ylmethylcarbamoylamino)butanoic acid

(2S)-4-hydroxy-2-(1H-imidazol-5-ylmethylcarbamoylamino)butanoic acid (PubChem CID 107828209) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-(1H-imidazol-5-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-(1H-imidazol-5-ylmethylcarbamoylamino)butanoic acid
PubChem CID107828209
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name(2S)-4-hydroxy-2-(1H-imidazol-5-ylmethylcarbamoylamino)butanoic acid
SMILESO=C(NCc1cnc[nH]1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C9H14N4O4/c14-2-1-7(8(15)16)13-9(17)11-4-6-3-10-5-12-6/h3,5,7,14H,1-2,4H2,(H,10,12)(H,15,16)(H2,11,13,17)/t7-/m0/s1
InChIKeyHOIABOSPXXZYPR-ZETCQYMHSA-N
XLogP-0.96
TPSA127.34 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-hydroxy-2-(1H-imidazol-5-ylmethylcarbamoylamino)propanoic acid
CID 80757819
2-(1H-imidazol-5-ylmethylcarbamoylamino)-5-methoxypentanoic acid
CID 81081195
4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methylbutanoic acid
CID 80540898
(2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 11055328
(2S)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]pentanoic acid
CID 107567139
(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 61188865
3-(1H-imidazol-5-yl)-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid
CID 63244544
4-hydroxy-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
CID 54982041
(2S)-5-amino-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-5-oxopentanoic acid
CID 65231156
3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 65231297
3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid
CID 118534669
4-hydroxy-2-(pyridin-3-ylmethylcarbamoylamino)butanoic acid
CID 61229303

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-(1H-imidazol-5-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-(1H-imidazol-5-ylmethylcarbamoylamino)butanoic acid (CID 107828209) is (2S)-4-hydroxy-2-(1H-imidazol-5-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-(1H-imidazol-5-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-(1H-imidazol-5-ylmethylcarbamoylamino)butanoic acid is O=C(NCc1cnc[nH]1)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-(1H-imidazol-5-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is HOIABOSPXXZYPR-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N4O4/c14-2-1-7(8(15)16)13-9(17)11-4-6-3-10-5-12-6/h3,5,7,14H,1-2,4H2,(H,10,12)(H,15,16)(H2,11,13,17)/t7-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-(1H-imidazol-5-ylmethylcarbamoylamino)butanoic acid?
(2S)-4-hydroxy-2-(1H-imidazol-5-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 242.23 g/mol, XLogP of -0.96, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-(1H-imidazol-5-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 107828209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).