methyl (3S)-3-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoate

C23H31N3O5 — CID 52639900

IUPACmethyl (3S)-3-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)C[C@H](NC(=O)c1cc(C2CC2)n(C(C)(C)C)n1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H31N3O5/c1-23(2,3)26-18(14-7-8-14)12-17(25-26)22(28)24-16(13-21(27)31-6)15-9-10-19(29-4)20(11-15)30-5/h9-12,14,16H,7-8,13H2,1-6H3,(H,24,28)/t16-/m0/s1
InChIKeySANDSQXJJJSHPL-INIZCTEOSA-N
MW429.52 g/mol
LogP3.57
Rot. Bonds8

About methyl (3S)-3-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoate

methyl (3S)-3-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 52639900) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl (3S)-3-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoate
PubChem CID52639900
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Namemethyl (3S)-3-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)C[C@H](NC(=O)c1cc(C2CC2)n(C(C)(C)C)n1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H31N3O5/c1-23(2,3)26-18(14-7-8-14)12-17(25-26)22(28)24-16(13-21(27)31-6)15-9-10-19(29-4)20(11-15)30-5/h9-12,14,16H,7-8,13H2,1-6H3,(H,24,28)/t16-/m0/s1
InChIKeySANDSQXJJJSHPL-INIZCTEOSA-N
XLogP3.57
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (3S)-3-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoate with MolForge

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Related Compounds

(3,4-dimethoxyphenyl)methyl 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate
CID 94583065
methyl 3-[[4-(aminomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 119274269
methyl 3-(2H-benzotriazole-5-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 17425922
2-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]-2-naphthalen-2-ylacetic acid
CID 120543473
methyl 3-(3,4-dimethoxyphenyl)-3-[(6-methoxypyridine-3-carbonyl)amino]propanoate
CID 17439253
3-(3,4-dimethoxyphenyl)-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid
CID 45432925
methyl 3-[(2-cyclohexyloxyacetyl)amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55776096
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate
CID 94016796
methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 120559435
(3R)-3-(3,4-dimethoxyphenyl)-3-[(5-methylpyrazine-2-carbonyl)amino]propanoic acid
CID 95774883
methyl 3-(3,4-dimethoxyphenyl)-3-[(2,5-dimethylfuran-3-carbonyl)amino]propanoate
CID 42920265
1-tert-butyl-5-cyclopropyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 55840672

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of methyl (3S)-3-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoate (CID 52639900) is methyl (3S)-3-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoate is COC(=O)C[C@H](NC(=O)c1cc(C2CC2)n(C(C)(C)C)n1)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (3S)-3-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is SANDSQXJJJSHPL-INIZCTEOSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-23(2,3)26-18(14-7-8-14)12-17(25-26)22(28)24-16(13-21(27)31-6)15-9-10-19(29-4)20(11-15)30-5/h9-12,14,16H,7-8,13H2,1-6H3,(H,24,28)/t16-/m0/s1.
What are the key properties of methyl (3S)-3-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoate?
methyl (3S)-3-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 429.52 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 52639900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).