(3R)-3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(2-methylphenyl)propanoic acid

C18H23N3O3 — CID 99851599

IUPAC(3R)-3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@@H](CC(=O)O)NC(=O)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C18H23N3O3/c1-12-7-5-6-8-14(12)15(9-16(22)23)20-17(24)13-10-19-21(11-13)18(2,3)4/h5-8,10-11,15H,9H2,1-4H3,(H,20,24)(H,22,23)/t15-/m1/s1
InChIKeyKMBWSFQYJZONDU-OAHLLOKOSA-N
MW329.40 g/mol
LogP2.89
Rot. Bonds5

About (3R)-3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(2-methylphenyl)propanoic acid

(3R)-3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 99851599) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3R)-3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
PubChem CID99851599
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(3R)-3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@@H](CC(=O)O)NC(=O)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C18H23N3O3/c1-12-7-5-6-8-14(12)15(9-16(22)23)20-17(24)13-10-19-21(11-13)18(2,3)4/h5-8,10-11,15H,9H2,1-4H3,(H,20,24)(H,22,23)/t15-/m1/s1
InChIKeyKMBWSFQYJZONDU-OAHLLOKOSA-N
XLogP2.89
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 86782573
3-(2-methylphenyl)-3-[(5-methylpyrazine-2-carbonyl)amino]propanoic acid
CID 90093433
3-(2-methylphenyl)-3-[(2-methylpyridine-4-carbonyl)amino]propanoic acid
CID 90094238
N-(2-amino-2-oxo-1-phenylethyl)-1-tert-butylpyrazole-4-carboxamide
CID 56814692
(3S)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 71458888
3-(methylamino)-3-(2-methylphenyl)propanoic acid
CID 65236485
1-tert-butyl-N-(2-methylnaphthalen-1-yl)pyrazole-4-carboxamide
CID 71849188
(3S)-3-[(3-methylfuran-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 99851595
(3S)-3-[[4-(benzylsulfonylamino)-1-methylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71269434
(3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 71268833
3-(2-methylphenyl)-3-[[2-(3-phenylphenyl)pyridine-4-carbonyl]amino]propanoic acid
CID 90092943
2-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-phenylbutanoic acid
CID 119201684

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3R)-3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(2-methylphenyl)propanoic acid (CID 99851599) is (3R)-3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3R)-3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3R)-3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1[C@@H](CC(=O)O)NC(=O)c1cnn(C(C)(C)C)c1.
What is the InChIKey of (3R)-3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is KMBWSFQYJZONDU-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-12-7-5-6-8-14(12)15(9-16(22)23)20-17(24)13-10-19-21(11-13)18(2,3)4/h5-8,10-11,15H,9H2,1-4H3,(H,20,24)(H,22,23)/t15-/m1/s1.
What are the key properties of (3R)-3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
(3R)-3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 99851599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).