(2S)-2-cyclopropyl-2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoic acid

C18H21N3O3 — CID 97337373

IUPAC(2S)-2-cyclopropyl-2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoic acid
SMILESCc1cc(C)n(-c2ccc(C(=O)N[C@](C)(C(=O)O)C3CC3)cc2)n1
InChIInChI=1S/C18H21N3O3/c1-11-10-12(2)21(20-11)15-8-4-13(5-9-15)16(22)19-18(3,17(23)24)14-6-7-14/h4-5,8-10,14H,6-7H2,1-3H3,(H,19,22)(H,23,24)/t18-/m0/s1
InChIKeyKPXXTIXGIZGBMD-SFHVURJKSA-N
MW327.38 g/mol
LogP2.47
Rot. Bonds5

About (2S)-2-cyclopropyl-2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoic acid

(2S)-2-cyclopropyl-2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoic acid (PubChem CID 97337373) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-cyclopropyl-2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoic acid
PubChem CID97337373
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(2S)-2-cyclopropyl-2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoic acid
SMILESCc1cc(C)n(-c2ccc(C(=O)N[C@](C)(C(=O)O)C3CC3)cc2)n1
InChIInChI=1S/C18H21N3O3/c1-11-10-12(2)21(20-11)15-8-4-13(5-9-15)16(22)19-18(3,17(23)24)14-6-7-14/h4-5,8-10,14H,6-7H2,1-3H3,(H,19,22)(H,23,24)/t18-/m0/s1
InChIKeyKPXXTIXGIZGBMD-SFHVURJKSA-N
XLogP2.47
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-amino-3-methylbenzoyl)amino]-2-cyclopropylpropanoic acid
CID 61160610
2-cyclopropyl-2-[[4-(2-oxoimidazolidin-1-yl)benzoyl]amino]propanoic acid
CID 138999557
(2R)-2-cyclopropyl-2-[(4-fluoro-3-methylbenzoyl)amino]propanoic acid
CID 95031796
N-(1-cyclopropylpiperidin-4-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 86921667
4-(3,5-dimethylpyrazol-1-yl)-N-(4-ethylcyclohexyl)benzamide
CID 112816364
4-(3,5-dimethylpyrazol-1-yl)-N-(2-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120599506
N-(2,3-dimethylcyclohexyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 55349610
4-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 42906161
4-(3,5-dimethylpyrazol-1-yl)-N-piperidin-3-ylbenzamide;hydrochloride
CID 119429001
4-(3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)benzamide
CID 26365102
2-cyclopropyl-2-[(4-fluoro-3-methoxybenzoyl)amino]propanoic acid
CID 81283788
4-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]oxane-4-carboxylic acid
CID 72884900

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopropyl-2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-cyclopropyl-2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoic acid (CID 97337373) is (2S)-2-cyclopropyl-2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-cyclopropyl-2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-cyclopropyl-2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoic acid is Cc1cc(C)n(-c2ccc(C(=O)N[C@](C)(C(=O)O)C3CC3)cc2)n1.
What is the InChIKey of (2S)-2-cyclopropyl-2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoic acid?
The InChIKey is KPXXTIXGIZGBMD-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-11-10-12(2)21(20-11)15-8-4-13(5-9-15)16(22)19-18(3,17(23)24)14-6-7-14/h4-5,8-10,14H,6-7H2,1-3H3,(H,19,22)(H,23,24)/t18-/m0/s1.
What are the key properties of (2S)-2-cyclopropyl-2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoic acid?
(2S)-2-cyclopropyl-2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 97337373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).