methyl 2,3-dimethyl-5-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzoate

C18H22N2O3 — CID 97214315

IUPACmethyl 2,3-dimethyl-5-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C[C@H](C)n2cccc2)cc(C)c1C
InChIInChI=1S/C18H22N2O3/c1-12-9-15(11-16(14(12)3)18(22)23-4)19-17(21)10-13(2)20-7-5-6-8-20/h5-9,11,13H,10H2,1-4H3,(H,19,21)/t13-/m0/s1
InChIKeyDVNDBNPGPDVTCZ-ZDUSSCGKSA-N
MW314.39 g/mol
LogP3.48
Rot. Bonds5

About methyl 2,3-dimethyl-5-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzoate

methyl 2,3-dimethyl-5-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzoate (PubChem CID 97214315) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is methyl 2,3-dimethyl-5-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2,3-dimethyl-5-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzoate
PubChem CID97214315
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Namemethyl 2,3-dimethyl-5-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C[C@H](C)n2cccc2)cc(C)c1C
InChIInChI=1S/C18H22N2O3/c1-12-9-15(11-16(14(12)3)18(22)23-4)19-17(21)10-13(2)20-7-5-6-8-20/h5-9,11,13H,10H2,1-4H3,(H,19,21)/t13-/m0/s1
InChIKeyDVNDBNPGPDVTCZ-ZDUSSCGKSA-N
XLogP3.48
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,3-dimethyl-5-[[(3R)-3-pyrrol-1-ylbutanoyl]amino]benzoate
CID 97214314
3-(3-pyrrol-1-ylbutanoylamino)benzoic acid
CID 75482450
N-(4,6-dimethyl-2-pyridinyl)-3-pyrrol-1-ylbutanamide
CID 174332471
2-chloro-N,N-dimethyl-4-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzamide
CID 97214312
N-[3-(pyrrolidine-1-carbonyl)phenyl]-3-pyrrol-1-ylbutanamide
CID 56826279
3-pyrrol-1-ylbutanehydrazide;hydrochloride
CID 130629139
dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate
CID 694694
methyl 2,3-dimethyl-5-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate
CID 51130876
(3S)-N-(3,4-dimethylphenyl)-3-pyrazol-1-ylbutanamide
CID 92708025
1,3-di(pyrrol-1-yl)butan-1-one
CID 135036622
5-[[2-(1-methoxycyclobutyl)acetyl]amino]-2,3-dimethylbenzoic acid
CID 103555614
(3S)-N-(3,5-dimethylphenyl)-3-pyrazol-1-ylbutanamide
CID 92708031

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethyl-5-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzoate?
The IUPAC name of methyl 2,3-dimethyl-5-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzoate (CID 97214315) is methyl 2,3-dimethyl-5-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzoate.
What is the SMILES notation for methyl 2,3-dimethyl-5-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzoate?
The canonical SMILES for methyl 2,3-dimethyl-5-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzoate is COC(=O)c1cc(NC(=O)C[C@H](C)n2cccc2)cc(C)c1C.
What is the InChIKey of methyl 2,3-dimethyl-5-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzoate?
The InChIKey is DVNDBNPGPDVTCZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-12-9-15(11-16(14(12)3)18(22)23-4)19-17(21)10-13(2)20-7-5-6-8-20/h5-9,11,13H,10H2,1-4H3,(H,19,21)/t13-/m0/s1.
What are the key properties of methyl 2,3-dimethyl-5-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzoate?
methyl 2,3-dimethyl-5-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzoate has a molecular weight of 314.39 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethyl-5-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzoate is sourced from PubChem (CID 97214315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).