(2S)-2-hydroxy-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid

C9H14N4O4 — CID 107838447

IUPAC(2S)-2-hydroxy-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
SMILESCn1cc(NC(=O)NCC[C@H](O)C(=O)O)cn1
InChIInChI=1S/C9H14N4O4/c1-13-5-6(4-11-13)12-9(17)10-3-2-7(14)8(15)16/h4-5,7,14H,2-3H2,1H3,(H,15,16)(H2,10,12,17)/t7-/m0/s1
InChIKeyGWDYMQXNCFCVRB-ZETCQYMHSA-N
MW242.23 g/mol
LogP-0.62
Rot. Bonds5

About (2S)-2-hydroxy-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid

(2S)-2-hydroxy-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid (PubChem CID 107838447) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
PubChem CID107838447
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name(2S)-2-hydroxy-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
SMILESCn1cc(NC(=O)NCC[C@H](O)C(=O)O)cn1
InChIInChI=1S/C9H14N4O4/c1-13-5-6(4-11-13)12-9(17)10-3-2-7(14)8(15)16/h4-5,7,14H,2-3H2,1H3,(H,15,16)(H2,10,12,17)/t7-/m0/s1
InChIKeyGWDYMQXNCFCVRB-ZETCQYMHSA-N
XLogP-0.62
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-3-[(1-methylpyrazol-4-yl)carbamoylamino]propanoic acid
CID 66166738
1-butyl-3-(1-methylpyrazol-4-yl)urea
CID 115581879
2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 80689654
(2S)-2-hydroxy-4-[2-(4-methylpyrazol-1-yl)ethylcarbamoylamino]butanoic acid
CID 114131625
2-[(1-methylpyrazol-4-yl)carbamoylamino]pentanoic acid
CID 61198130
4-[2-[(1-methylpyrazol-4-yl)carbamoylamino]ethyl]benzoic acid
CID 61198132
2-[(1-methylpyrazol-4-yl)carbamoylamino]propanoic acid
CID 61199626
4-[(4-tert-butylphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107837896
4-[(4-ethylphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838166
(2R)-5-methoxy-2-[(1-methylpyrazol-4-yl)carbamoylamino]-5-oxopentanoic acid
CID 107826218
(2R)-3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 103927622
3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 61198123

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid (CID 107838447) is (2S)-2-hydroxy-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid is Cn1cc(NC(=O)NCC[C@H](O)C(=O)O)cn1.
What is the InChIKey of (2S)-2-hydroxy-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid?
The InChIKey is GWDYMQXNCFCVRB-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-13-5-6(4-11-13)12-9(17)10-3-2-7(14)8(15)16/h4-5,7,14H,2-3H2,1H3,(H,15,16)(H2,10,12,17)/t7-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid?
(2S)-2-hydroxy-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid has a molecular weight of 242.23 g/mol, XLogP of -0.62, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 107838447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).