(2R)-2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid

C11H18N4O3 — CID 79009865

IUPAC(2R)-2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid
SMILESCCn1cc(NC(=O)N[C@@H](C(=O)O)C(C)C)cn1
InChIInChI=1S/C11H18N4O3/c1-4-15-6-8(5-12-15)13-11(18)14-9(7(2)3)10(16)17/h5-7,9H,4H2,1-3H3,(H,16,17)(H2,13,14,18)/t9-/m1/s1
InChIKeyKNFCFYWWKWDROL-SECBINFHSA-N
MW254.29 g/mol
LogP1.13
Rot. Bonds5

About (2R)-2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid

(2R)-2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 79009865) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is (2R)-2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid
PubChem CID79009865
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name(2R)-2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid
SMILESCCn1cc(NC(=O)N[C@@H](C(=O)O)C(C)C)cn1
InChIInChI=1S/C11H18N4O3/c1-4-15-6-8(5-12-15)13-11(18)14-9(7(2)3)10(16)17/h5-7,9H,4H2,1-3H3,(H,16,17)(H2,13,14,18)/t9-/m1/s1
InChIKeyKNFCFYWWKWDROL-SECBINFHSA-N
XLogP1.13
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965883
2-[(1-ethylpyrazol-4-yl)carbamoylamino]-4-methylpentanoic acid
CID 61209725
2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3-methoxypropanoic acid
CID 81084939
1-ethyl-3-(1-ethylpyrazol-4-yl)urea
CID 115581870
1-[(2S)-1-(diethylamino)propan-2-yl]-3-(1-ethylpyrazol-4-yl)urea
CID 94779080
1-(1-ethylpyrazol-4-yl)-3-(1-pyridin-4-ylethyl)urea
CID 47200410
2-[(1-ethylpyrazol-4-yl)carbamoylamino]-2-methylbutanoic acid
CID 79800954
(2S,3S)-3-methyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]pentanoic acid
CID 62902522
N-(1-ethylpyrazol-4-yl)-3-methyl-2-sulfanylbutanamide
CID 107022932
1-butyl-3-(1-ethylpyrazol-4-yl)urea
CID 47200322
1-[(1R)-1-[4-(carbamoylamino)phenyl]ethyl]-3-(1-ethylpyrazol-4-yl)urea
CID 94797599
1-[4-(1-aminoethyl)phenyl]-3-(1-ethylpyrazol-4-yl)urea
CID 61339861

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid (CID 79009865) is (2R)-2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid is CCn1cc(NC(=O)N[C@@H](C(=O)O)C(C)C)cn1.
What is the InChIKey of (2R)-2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is KNFCFYWWKWDROL-SECBINFHSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-4-15-6-8(5-12-15)13-11(18)14-9(7(2)3)10(16)17/h5-7,9H,4H2,1-3H3,(H,16,17)(H2,13,14,18)/t9-/m1/s1.
What are the key properties of (2R)-2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid?
(2R)-2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 79009865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).