(2S)-3-(1H-imidazol-5-yl)-2-(2-nitrosopropanoylamino)propanoic acid

C9H12N4O4 — CID 88923241

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-(2-nitrosopropanoylamino)propanoic acid
SMILESCC(N=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C9H12N4O4/c1-5(13-17)8(14)12-7(9(15)16)2-6-3-10-4-11-6/h3-5,7H,2H2,1H3,(H,10,11)(H,12,14)(H,15,16)/t5?,7-/m0/s1
InChIKeyOMYHJTHWYBTBQW-MSZQBOFLSA-N
MW240.22 g/mol
LogP-0.32
Rot. Bonds6

About (2S)-3-(1H-imidazol-5-yl)-2-(2-nitrosopropanoylamino)propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-(2-nitrosopropanoylamino)propanoic acid (PubChem CID 88923241) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-(2-nitrosopropanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-(2-nitrosopropanoylamino)propanoic acid
PubChem CID88923241
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-(2-nitrosopropanoylamino)propanoic acid
SMILESCC(N=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C9H12N4O4/c1-5(13-17)8(14)12-7(9(15)16)2-6-3-10-4-11-6/h3-5,7H,2H2,1H3,(H,10,11)(H,12,14)(H,15,16)/t5?,7-/m0/s1
InChIKeyOMYHJTHWYBTBQW-MSZQBOFLSA-N
XLogP-0.32
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3-amino-2-methylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870459
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18235924
2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 43184423
2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18218585
2-[2-[[2-[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 135238646
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18500593
2-[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18240132
(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 61188865
(2S)-2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 65229461
(2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870414
2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18748300
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
CID 18611837

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(2-nitrosopropanoylamino)propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(2-nitrosopropanoylamino)propanoic acid (CID 88923241) is (2S)-3-(1H-imidazol-5-yl)-2-(2-nitrosopropanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-(2-nitrosopropanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-(2-nitrosopropanoylamino)propanoic acid is CC(N=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-(2-nitrosopropanoylamino)propanoic acid?
The InChIKey is OMYHJTHWYBTBQW-MSZQBOFLSA-N. The full InChI is InChI=1S/C9H12N4O4/c1-5(13-17)8(14)12-7(9(15)16)2-6-3-10-4-11-6/h3-5,7H,2H2,1H3,(H,10,11)(H,12,14)(H,15,16)/t5?,7-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-(2-nitrosopropanoylamino)propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-(2-nitrosopropanoylamino)propanoic acid has a molecular weight of 240.22 g/mol, XLogP of -0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-(2-nitrosopropanoylamino)propanoic acid is sourced from PubChem (CID 88923241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).