2-[[3-chloro-4-(phenylmethoxycarbonylamino)benzoyl]amino]acetic acid

C17H15ClN2O5 — CID 90965198

IUPAC2-[[3-chloro-4-(phenylmethoxycarbonylamino)benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(NC(=O)OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C17H15ClN2O5/c18-13-8-12(16(23)19-9-15(21)22)6-7-14(13)20-17(24)25-10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,23)(H,20,24)(H,21,22)
InChIKeyHBOLOPDVHXAWAN-UHFFFAOYSA-N
MW362.77 g/mol
LogP2.90
Rot. Bonds6

About 2-[[3-chloro-4-(phenylmethoxycarbonylamino)benzoyl]amino]acetic acid

2-[[3-chloro-4-(phenylmethoxycarbonylamino)benzoyl]amino]acetic acid (PubChem CID 90965198) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is 2-[[3-chloro-4-(phenylmethoxycarbonylamino)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-chloro-4-(phenylmethoxycarbonylamino)benzoyl]amino]acetic acid
PubChem CID90965198
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name2-[[3-chloro-4-(phenylmethoxycarbonylamino)benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(NC(=O)OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C17H15ClN2O5/c18-13-8-12(16(23)19-9-15(21)22)6-7-14(13)20-17(24)25-10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,23)(H,20,24)(H,21,22)
InChIKeyHBOLOPDVHXAWAN-UHFFFAOYSA-N
XLogP2.90
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-2-chloro-4-(phenylmethoxycarbonylamino)benzoic acid
CID 20636250
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
2-[(3-chloro-4-fluorobenzoyl)amino]acetic acid
CID 80502677
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
CID 146261827
1,1-difluoro-2-[[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]amino]ethanesulfonic acid
CID 167388487
benzyl N-(3,5-dichloro-4-hydroxyphenyl)carbamate
CID 22048547
4-fluoro-3-(phenylmethoxycarbonylamino)benzoic acid
CID 60827338
4-chloro-2-(phenylmethoxycarbonylamino)benzoic acid
CID 29299845
benzyl N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamate
CID 7482889
benzyl N-(5-bromo-2-chloro-3-pyridinyl)carbamate
CID 130581136
benzyl N-(4-carbamoyl-2-chloro-5-methoxyphenyl)carbamate
CID 173319571
2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid
CID 69081504

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-(phenylmethoxycarbonylamino)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-chloro-4-(phenylmethoxycarbonylamino)benzoyl]amino]acetic acid (CID 90965198) is 2-[[3-chloro-4-(phenylmethoxycarbonylamino)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-chloro-4-(phenylmethoxycarbonylamino)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-chloro-4-(phenylmethoxycarbonylamino)benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(NC(=O)OCc2ccccc2)c(Cl)c1.
What is the InChIKey of 2-[[3-chloro-4-(phenylmethoxycarbonylamino)benzoyl]amino]acetic acid?
The InChIKey is HBOLOPDVHXAWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c18-13-8-12(16(23)19-9-15(21)22)6-7-14(13)20-17(24)25-10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,23)(H,20,24)(H,21,22).
What are the key properties of 2-[[3-chloro-4-(phenylmethoxycarbonylamino)benzoyl]amino]acetic acid?
2-[[3-chloro-4-(phenylmethoxycarbonylamino)benzoyl]amino]acetic acid has a molecular weight of 362.77 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-(phenylmethoxycarbonylamino)benzoyl]amino]acetic acid is sourced from PubChem (CID 90965198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).