2-[3-(butoxycarbonylamino)phenyl]acetic acid

C13H17NO4 — CID 70264268

IUPAC2-[3-(butoxycarbonylamino)phenyl]acetic acid
SMILESCCCCOC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-2-3-7-18-13(17)14-11-6-4-5-10(8-11)9-12(15)16/h4-6,8H,2-3,7,9H2,1H3,(H,14,17)(H,15,16)
InChIKeyGSACJOWHUCCVPB-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.66
Rot. Bonds6

About 2-[3-(butoxycarbonylamino)phenyl]acetic acid

2-[3-(butoxycarbonylamino)phenyl]acetic acid (PubChem CID 70264268) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[3-(butoxycarbonylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(butoxycarbonylamino)phenyl]acetic acid
PubChem CID70264268
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[3-(butoxycarbonylamino)phenyl]acetic acid
SMILESCCCCOC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-2-3-7-18-13(17)14-11-6-4-5-10(8-11)9-12(15)16/h4-6,8H,2-3,7,9H2,1H3,(H,14,17)(H,15,16)
InChIKeyGSACJOWHUCCVPB-UHFFFAOYSA-N
XLogP2.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(methoxycarbonylamino)phenyl]acetic acid
CID 21387794
3-(butoxycarbonylamino)benzoic acid
CID 70253445
2-[3-(2-butoxypropanoylamino)phenyl]acetic acid
CID 119351585
methyl 2-amino-3-[3-(butoxycarbonylamino)phenyl]propanoate
CID 174533776
2-[3-(hexanoylamino)phenyl]acetic acid
CID 65345952
propyl N-[3-(aminomethyl)phenyl]carbamate
CID 43309364
2-[3-[[(2S)-2-aminohexanoyl]amino]phenyl]acetic acid
CID 107145776
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
dodecyl N-phenylcarbamate
CID 521818
[3-(butoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105211
butyl N-(2,6-diethylphenyl)carbamate
CID 19174090
4-[methyl(octyl)amino]butyl N-[3-[4-[methyl(octyl)amino]butoxycarbonylamino]phenyl]carbamate
CID 139953083

Frequently Asked Questions

What is the IUPAC name of 2-[3-(butoxycarbonylamino)phenyl]acetic acid?
The IUPAC name of 2-[3-(butoxycarbonylamino)phenyl]acetic acid (CID 70264268) is 2-[3-(butoxycarbonylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(butoxycarbonylamino)phenyl]acetic acid?
The canonical SMILES for 2-[3-(butoxycarbonylamino)phenyl]acetic acid is CCCCOC(=O)Nc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-(butoxycarbonylamino)phenyl]acetic acid?
The InChIKey is GSACJOWHUCCVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-3-7-18-13(17)14-11-6-4-5-10(8-11)9-12(15)16/h4-6,8H,2-3,7,9H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 2-[3-(butoxycarbonylamino)phenyl]acetic acid?
2-[3-(butoxycarbonylamino)phenyl]acetic acid has a molecular weight of 251.28 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(butoxycarbonylamino)phenyl]acetic acid is sourced from PubChem (CID 70264268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).