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

C19H25N3O3 — CID 119194190

IUPAC(2S,3S)-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(Cn2nc(C)cc2C)cc1)C(=O)O
InChIInChI=1S/C19H25N3O3/c1-5-12(2)17(19(24)25)20-18(23)16-8-6-15(7-9-16)11-22-14(4)10-13(3)21-22/h6-10,12,17H,5,11H2,1-4H3,(H,20,23)(H,24,25)/t12-,17-/m0/s1
InChIKeyIMHRXDPCMPHBKQ-SJCJKPOMSA-N
MW343.43 g/mol
LogP2.78
Rot. Bonds7

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

(2S,3S)-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpentanoic acid (PubChem CID 119194190) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (2S,3S)-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpentanoic acid
PubChem CID119194190
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(2S,3S)-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(Cn2nc(C)cc2C)cc1)C(=O)O
InChIInChI=1S/C19H25N3O3/c1-5-12(2)17(19(24)25)20-18(23)16-8-6-15(7-9-16)11-22-14(4)10-13(3)21-22/h6-10,12,17H,5,11H2,1-4H3,(H,20,23)(H,24,25)/t12-,17-/m0/s1
InChIKeyIMHRXDPCMPHBKQ-SJCJKPOMSA-N
XLogP2.78
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-pentan-2-ylbenzamide
CID 48981331
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1R)-1-(2-methylphenyl)propyl]benzamide
CID 100586569
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide
CID 100585501
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 99646890
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)benzamide
CID 49080458
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]benzamide
CID 100586131
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]benzamide
CID 100584519
4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid
CID 119201245
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 49014961
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 95897931
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 48980515

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpentanoic acid (CID 119194190) is (2S,3S)-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1ccc(Cn2nc(C)cc2C)cc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpentanoic acid?
The InChIKey is IMHRXDPCMPHBKQ-SJCJKPOMSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-5-12(2)17(19(24)25)20-18(23)16-8-6-15(7-9-16)11-22-14(4)10-13(3)21-22/h6-10,12,17H,5,11H2,1-4H3,(H,20,23)(H,24,25)/t12-,17-/m0/s1.
What are the key properties of (2S,3S)-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpentanoic acid has a molecular weight of 343.43 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 119194190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).