(2R)-2-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]-3-phenylpropanoic acid

C19H21N3O3S — CID 119367111

IUPAC(2R)-2-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]-3-phenylpropanoic acid
SMILESCC(C)c1nn(C)c2sc(C(=O)N[C@H](Cc3ccccc3)C(=O)O)cc12
InChIInChI=1S/C19H21N3O3S/c1-11(2)16-13-10-15(26-18(13)22(3)21-16)17(23)20-14(19(24)25)9-12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3,(H,20,23)(H,24,25)/t14-/m1/s1
InChIKeyXJNRFZJDZKJGGW-CQSZACIVSA-N
MW371.46 g/mol
LogP3.18
Rot. Bonds6

About (2R)-2-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]-3-phenylpropanoic acid

(2R)-2-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 119367111) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is (2R)-2-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID119367111
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name(2R)-2-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]-3-phenylpropanoic acid
SMILESCC(C)c1nn(C)c2sc(C(=O)N[C@H](Cc3ccccc3)C(=O)O)cc12
InChIInChI=1S/C19H21N3O3S/c1-11(2)16-13-10-15(26-18(13)22(3)21-16)17(23)20-14(19(24)25)9-12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3,(H,20,23)(H,24,25)/t14-/m1/s1
InChIKeyXJNRFZJDZKJGGW-CQSZACIVSA-N
XLogP3.18
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 43170130
(2S)-2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119366410
2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 70557372
7-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptanoic acid
CID 119227274
(2R)-3-phenyl-2-[(3-propan-2-yl-1,2-oxazole-5-carbonyl)amino]propanoic acid
CID 119366892
2-[(1-methylpyrazole-3-carbonyl)amino]-3-phenylpropanoic acid
CID 103116341
(2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 119367305
(2S)-3-phenyl-2-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]propanoic acid
CID 119366419
cis-(1S,3R)-3-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120675311
(2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 41250495
N,1-dimethyl-3-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 1484439
2-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-3-phenylpropanoic acid
CID 120512144

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]-3-phenylpropanoic acid (CID 119367111) is (2R)-2-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]-3-phenylpropanoic acid is CC(C)c1nn(C)c2sc(C(=O)N[C@H](Cc3ccccc3)C(=O)O)cc12.
What is the InChIKey of (2R)-2-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is XJNRFZJDZKJGGW-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-11(2)16-13-10-15(26-18(13)22(3)21-16)17(23)20-14(19(24)25)9-12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3,(H,20,23)(H,24,25)/t14-/m1/s1.
What are the key properties of (2R)-2-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]-3-phenylpropanoic acid?
(2R)-2-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 371.46 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 119367111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).