2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoic acid

C15H22N2O4 — CID 107239920

IUPAC2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoic acid
SMILESCCC(Nc1cccc(NC(=O)OC(C)(C)C)c1)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-5-12(13(18)19)16-10-7-6-8-11(9-10)17-14(20)21-15(2,3)4/h6-9,12,16H,5H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyDATPBQDPHZNBDK-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.31
Rot. Bonds5

About 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoic acid

2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoic acid (PubChem CID 107239920) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoic acid.

Molecular Properties

Compound Name2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoic acid
PubChem CID107239920
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoic acid
SMILESCCC(Nc1cccc(NC(=O)OC(C)(C)C)c1)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-5-12(13(18)19)16-10-7-6-8-11(9-10)17-14(20)21-15(2,3)4/h6-9,12,16H,5H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyDATPBQDPHZNBDK-UHFFFAOYSA-N
XLogP3.31
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(1-methoxybutan-2-ylamino)phenyl]carbamate
CID 107239913
tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
CID 107239782
tert-butyl N-[3-(2-oxobutyl)phenyl]carbamate
CID 158977134
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
2-(3-ethynylanilino)butanoic acid
CID 64669723
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
tert-butyl N-[3-[(1-cyclopropyl-2-methoxyethyl)amino]phenyl]carbamate
CID 107239959
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
CID 53218486
tert-butyl N-(3-sulfanylphenyl)carbamate
CID 11436060
potassium trifluoro-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]boranuide
CID 171374143
3-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
CID 117450051
tert-butyl N-[3-[1-(2,3-difluorophenyl)ethylamino]phenyl]carbamate
CID 114058208

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoic acid?
The IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoic acid (CID 107239920) is 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoic acid.
What is the SMILES notation for 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoic acid?
The canonical SMILES for 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoic acid is CCC(Nc1cccc(NC(=O)OC(C)(C)C)c1)C(=O)O.
What is the InChIKey of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoic acid?
The InChIKey is DATPBQDPHZNBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-5-12(13(18)19)16-10-7-6-8-11(9-10)17-14(20)21-15(2,3)4/h6-9,12,16H,5H2,1-4H3,(H,17,20)(H,18,19).
What are the key properties of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoic acid?
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoic acid is sourced from PubChem (CID 107239920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).