(2S)-2-amino-3,3-dimethyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]butanamide;hydrochloride

C15H29ClN4O — CID 119805230

IUPAC(2S)-2-amino-3,3-dimethyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]butanamide;hydrochloride
SMILESCc1nn(C)c(C)c1CC(C)NC(=O)[C@@H](N)C(C)(C)C.Cl
InChIInChI=1S/C15H28N4O.ClH/c1-9(17-14(20)13(16)15(4,5)6)8-12-10(2)18-19(7)11(12)3;/h9,13H,8,16H2,1-7H3,(H,17,20);1H/t9?,13-;/m1./s1
InChIKeyNMTZDHGVFPHCLM-SXMPBOCKSA-N
MW316.88 g/mol
LogP1.88
Rot. Bonds4

About (2S)-2-amino-3,3-dimethyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]butanamide;hydrochloride

(2S)-2-amino-3,3-dimethyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]butanamide;hydrochloride (PubChem CID 119805230) has the molecular formula C15H29ClN4O and a molecular weight of 316.88 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]butanamide;hydrochloride
PubChem CID119805230
Molecular FormulaC15H29ClN4O
Molecular Weight316.88 g/mol
Exact Mass316.20
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]butanamide;hydrochloride
SMILESCc1nn(C)c(C)c1CC(C)NC(=O)[C@@H](N)C(C)(C)C.Cl
InChIInChI=1S/C15H28N4O.ClH/c1-9(17-14(20)13(16)15(4,5)6)8-12-10(2)18-19(7)11(12)3;/h9,13H,8,16H2,1-7H3,(H,17,20);1H/t9?,13-;/m1./s1
InChIKeyNMTZDHGVFPHCLM-SXMPBOCKSA-N
XLogP1.88
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.88
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-methyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]butanamide;hydrochloride
CID 120501674
methyl 3,3-dimethyl-4-oxo-4-[[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]amino]butanoate
CID 124736201
4-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]benzene-1,4-dicarboxamide
CID 119138224
1-ethyl-1-(2-methylprop-2-enyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 84585210
1-(1,3,5-trimethylpyrazol-4-yl)propan-2-amine
CID 23005892
3-methyl-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid
CID 119170294
2-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid
CID 122146158
1-cyclopropyl-1-[(2S)-3-methylbutan-2-yl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 97048821
(2S)-2-amino-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
CID 79236660
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]butanoic acid
CID 61161578
1-[(1R)-1-cyclohexylethyl]-1-methyl-3-[(2R)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 100745244
1-(2-hydroxypentyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 111508005

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]butanamide;hydrochloride (CID 119805230) is (2S)-2-amino-3,3-dimethyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]butanamide;hydrochloride is Cc1nn(C)c(C)c1CC(C)NC(=O)[C@@H](N)C(C)(C)C.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]butanamide;hydrochloride?
The InChIKey is NMTZDHGVFPHCLM-SXMPBOCKSA-N. The full InChI is InChI=1S/C15H28N4O.ClH/c1-9(17-14(20)13(16)15(4,5)6)8-12-10(2)18-19(7)11(12)3;/h9,13H,8,16H2,1-7H3,(H,17,20);1H/t9?,13-;/m1./s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]butanamide;hydrochloride?
(2S)-2-amino-3,3-dimethyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]butanamide;hydrochloride has a molecular weight of 316.88 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]butanamide;hydrochloride is sourced from PubChem (CID 119805230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).