3-cyano-3-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]butanoic acid

C20H20N2O4 — CID 118276947

IUPAC3-cyano-3-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]butanoic acid
SMILESCc1cc(NC(=O)OCc2ccccc2)ccc1C(C)(C#N)CC(=O)O
InChIInChI=1S/C20H20N2O4/c1-14-10-16(8-9-17(14)20(2,13-21)11-18(23)24)22-19(25)26-12-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyXMJBPEDTIIHNHC-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.00
Rot. Bonds6

About 3-cyano-3-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]butanoic acid

3-cyano-3-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]butanoic acid (PubChem CID 118276947) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-cyano-3-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name3-cyano-3-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]butanoic acid
PubChem CID118276947
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name3-cyano-3-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]butanoic acid
SMILESCc1cc(NC(=O)OCc2ccccc2)ccc1C(C)(C#N)CC(=O)O
InChIInChI=1S/C20H20N2O4/c1-14-10-16(8-9-17(14)20(2,13-21)11-18(23)24)22-19(25)26-12-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyXMJBPEDTIIHNHC-UHFFFAOYSA-N
XLogP4.00
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

potassium trifluoro-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]boranuide
CID 163199251
benzyl N-(3-formyl-4-methylphenyl)carbamate
CID 123875597
benzyl N-(4-cyanophenyl)carbamate
CID 4935649
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
benzyl N-(4-cyano-3-fluorophenyl)carbamate
CID 131116637
benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 119009610
[2-cyano-4-(phenylmethoxycarbonylamino)phenyl] acetate
CID 69003019
2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetic acid
CID 23062611
2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336
benzyl N-[4-[2-(2,2-dimethylpropanoylamino)-2-oxoethyl]phenyl]carbamate
CID 67901820
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991

Frequently Asked Questions

What is the IUPAC name of 3-cyano-3-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]butanoic acid?
The IUPAC name of 3-cyano-3-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]butanoic acid (CID 118276947) is 3-cyano-3-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]butanoic acid.
What is the SMILES notation for 3-cyano-3-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]butanoic acid?
The canonical SMILES for 3-cyano-3-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]butanoic acid is Cc1cc(NC(=O)OCc2ccccc2)ccc1C(C)(C#N)CC(=O)O.
What is the InChIKey of 3-cyano-3-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]butanoic acid?
The InChIKey is XMJBPEDTIIHNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-14-10-16(8-9-17(14)20(2,13-21)11-18(23)24)22-19(25)26-12-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 3-cyano-3-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]butanoic acid?
3-cyano-3-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]butanoic acid has a molecular weight of 352.39 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-3-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]butanoic acid is sourced from PubChem (CID 118276947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).