4-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid

C16H23NO4 — CID 117108437

IUPAC4-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
SMILESCc1ccc(CCCC(=O)O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO4/c1-11-8-9-12(6-5-7-14(18)19)10-13(11)17-15(20)21-16(2,3)4/h8-10H,5-7H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyAVABRMPEEVZLEK-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.75
Rot. Bonds5

About 4-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid

4-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid (PubChem CID 117108437) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
PubChem CID117108437
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
SMILESCc1ccc(CCCC(=O)O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO4/c1-11-8-9-12(6-5-7-14(18)19)10-13(11)17-15(20)21-16(2,3)4/h8-10H,5-7H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyAVABRMPEEVZLEK-UHFFFAOYSA-N
XLogP3.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
CID 117478859
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-[5-(isocyanatomethyl)-2-methylphenyl]carbamate
CID 117114762
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
tert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate
CID 117453895
6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid
CID 70436873
tert-butyl N-[5-(3-aminopropyl)-2-methoxyphenyl]carbamate
CID 117450332
tert-butyl N-(5-ethoxy-2-methylphenyl)carbamate
CID 69096726
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117426191
tert-butyl N-[4-(3-hydroxypropyl)-2-methoxyphenyl]carbamate
CID 117451587
tert-butyl N-[2-(3-oxooctanoylamino)-4-pentylphenyl]carbamate
CID 87903396
2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117451386

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid?
The IUPAC name of 4-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid (CID 117108437) is 4-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid is Cc1ccc(CCCC(=O)O)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of 4-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid?
The InChIKey is AVABRMPEEVZLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11-8-9-12(6-5-7-14(18)19)10-13(11)17-15(20)21-16(2,3)4/h8-10H,5-7H2,1-4H3,(H,17,20)(H,18,19).
What are the key properties of 4-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid?
4-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid has a molecular weight of 293.36 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid is sourced from PubChem (CID 117108437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).