2-(4-amino-N-phenylmethoxycarbonylanilino)acetic acid

C16H16N2O4 — CID 18919523

IUPAC2-(4-amino-N-phenylmethoxycarbonylanilino)acetic acid
SMILESNc1ccc(N(CC(=O)O)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H16N2O4/c17-13-6-8-14(9-7-13)18(10-15(19)20)16(21)22-11-12-4-2-1-3-5-12/h1-9H,10-11,17H2,(H,19,20)
InChIKeyIPJNPWAFKKINRW-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.50
Rot. Bonds5

About 2-(4-amino-N-phenylmethoxycarbonylanilino)acetic acid

2-(4-amino-N-phenylmethoxycarbonylanilino)acetic acid (PubChem CID 18919523) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-(4-amino-N-phenylmethoxycarbonylanilino)acetic acid.

Molecular Properties

Compound Name2-(4-amino-N-phenylmethoxycarbonylanilino)acetic acid
PubChem CID18919523
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name2-(4-amino-N-phenylmethoxycarbonylanilino)acetic acid
SMILESNc1ccc(N(CC(=O)O)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H16N2O4/c17-13-6-8-14(9-7-13)18(10-15(19)20)16(21)22-11-12-4-2-1-3-5-12/h1-9H,10-11,17H2,(H,19,20)
InChIKeyIPJNPWAFKKINRW-UHFFFAOYSA-N
XLogP2.50
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-N-phenylmethoxycarbonylanilino)acetic acid
CID 60825920
2-(N-(2-oxo-2-phenylmethoxyacetyl)anilino)acetic acid
CID 68865167
2-[furan-2-yl(phenylmethoxycarbonyl)amino]acetic acid
CID 54412250
(4-aminophenyl)-benzylcarbamic acid
CID 69046621
benzyl N-[4-(aminomethyl)phenyl]-N-(nitrosomethyl)carbamate
CID 91479548
1-(4-aminophenyl)-1-benzylurea
CID 154248103
benzyl N,N-bis[2-(4-aminophenoxy)ethyl]carbamate
CID 135223658
benzyl N-amino-N-phenylcarbamate
CID 54267520
N-benzyl-3-[[2-(N-phenylmethoxycarbonylanilino)acetyl]amino]propanenitrilium
CID 18966461
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-acetyl-N-aminocarbamate
CID 67604274
(4-nitrophenyl)methyl N-(2-chloro-2-oxoethyl)-N-phenylcarbamate
CID 20525023

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-N-phenylmethoxycarbonylanilino)acetic acid?
The IUPAC name of 2-(4-amino-N-phenylmethoxycarbonylanilino)acetic acid (CID 18919523) is 2-(4-amino-N-phenylmethoxycarbonylanilino)acetic acid.
What is the SMILES notation for 2-(4-amino-N-phenylmethoxycarbonylanilino)acetic acid?
The canonical SMILES for 2-(4-amino-N-phenylmethoxycarbonylanilino)acetic acid is Nc1ccc(N(CC(=O)O)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of 2-(4-amino-N-phenylmethoxycarbonylanilino)acetic acid?
The InChIKey is IPJNPWAFKKINRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c17-13-6-8-14(9-7-13)18(10-15(19)20)16(21)22-11-12-4-2-1-3-5-12/h1-9H,10-11,17H2,(H,19,20).
What are the key properties of 2-(4-amino-N-phenylmethoxycarbonylanilino)acetic acid?
2-(4-amino-N-phenylmethoxycarbonylanilino)acetic acid has a molecular weight of 300.31 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-N-phenylmethoxycarbonylanilino)acetic acid is sourced from PubChem (CID 18919523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).