(2S,3S)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-3-methylpentanoic acid

C17H29N3O3 — CID 119193935

IUPAC(2S,3S)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cc1c(C)nn(CC(C)C)c1C)C(=O)O
InChIInChI=1S/C17H29N3O3/c1-7-11(4)16(17(22)23)18-15(21)8-14-12(5)19-20(13(14)6)9-10(2)3/h10-11,16H,7-9H2,1-6H3,(H,18,21)(H,22,23)/t11-,16-/m0/s1
InChIKeyVLLSQLAMHHSBLQ-ZBEGNZNMSA-N
MW323.44 g/mol
LogP2.31
Rot. Bonds8

About (2S,3S)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-3-methylpentanoic acid (PubChem CID 119193935) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-3-methylpentanoic acid
PubChem CID119193935
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name(2S,3S)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cc1c(C)nn(CC(C)C)c1C)C(=O)O
InChIInChI=1S/C17H29N3O3/c1-7-11(4)16(17(22)23)18-15(21)8-14-12(5)19-20(13(14)6)9-10(2)3/h10-11,16H,7-9H2,1-6H3,(H,18,21)(H,22,23)/t11-,16-/m0/s1
InChIKeyVLLSQLAMHHSBLQ-ZBEGNZNMSA-N
XLogP2.31
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

(2R)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-2-phenylacetic acid
CID 119367917
2-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 119211776
(2R)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-2-phenylacetamide
CID 40895953
N-(1-aminohexan-2-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide;hydrochloride
CID 119667078
(2S,3S)-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-3-methylpentanoic acid
CID 61136424
4-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 75429285
(2S)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(4-ethoxyphenoxy)propanehydrazide
CID 9088700
N-(3-aminobutyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide;hydrochloride
CID 119497602
2-[2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]phenyl]acetic acid
CID 119218316
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1-naphthalen-2-ylethyl)acetamide
CID 134012980
N-[2-(diethylamino)-2-phenylethyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 46446709
2-hydroxyethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55563465

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-3-methylpentanoic acid (CID 119193935) is (2S,3S)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)Cc1c(C)nn(CC(C)C)c1C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is VLLSQLAMHHSBLQ-ZBEGNZNMSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-7-11(4)16(17(22)23)18-15(21)8-14-12(5)19-20(13(14)6)9-10(2)3/h10-11,16H,7-9H2,1-6H3,(H,18,21)(H,22,23)/t11-,16-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 323.44 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 119193935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).