3-[4-[benzyl(methyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid

C25H23ClN2O5 — CID 22888866

IUPAC3-[4-[benzyl(methyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
SMILESCN(Cc1ccccc1)C(=O)Oc1ccc(CC(NC(=O)c2ccccc2Cl)C(=O)O)cc1
InChIInChI=1S/C25H23ClN2O5/c1-28(16-18-7-3-2-4-8-18)25(32)33-19-13-11-17(12-14-19)15-22(24(30)31)27-23(29)20-9-5-6-10-21(20)26/h2-14,22H,15-16H2,1H3,(H,27,29)(H,30,31)
InChIKeyXONFBLVRNNLTQD-UHFFFAOYSA-N
MW466.92 g/mol
LogP4.40
Rot. Bonds8

About 3-[4-[benzyl(methyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid

3-[4-[benzyl(methyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid (PubChem CID 22888866) has the molecular formula C25H23ClN2O5 and a molecular weight of 466.92 g/mol. Its IUPAC name is 3-[4-[benzyl(methyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[benzyl(methyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
PubChem CID22888866
Molecular FormulaC25H23ClN2O5
Molecular Weight466.92 g/mol
Exact Mass466.13
IUPAC Name3-[4-[benzyl(methyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
SMILESCN(Cc1ccccc1)C(=O)Oc1ccc(CC(NC(=O)c2ccccc2Cl)C(=O)O)cc1
InChIInChI=1S/C25H23ClN2O5/c1-28(16-18-7-3-2-4-8-18)25(32)33-19-13-11-17(12-14-19)15-22(24(30)31)27-23(29)20-9-5-6-10-21(20)26/h2-14,22H,15-16H2,1H3,(H,27,29)(H,30,31)
InChIKeyXONFBLVRNNLTQD-UHFFFAOYSA-N
XLogP4.40
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.92
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-[benzyl(methyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid with MolForge

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Related Compounds

(2S)-3-[4-[butyl(cyanomethyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 89149371
(2S)-3-[4-[4-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 59916150
2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
CID 22888788
(2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[(3-methoxyphenyl)carbamoyloxy]phenyl]propanoic acid
CID 11547269
(2R)-3-[4-(2-chlorobenzoyl)oxyphenyl]-2-(oxaloamino)propanoic acid
CID 45376260
2-[(2-chlorobenzoyl)amino]-3-[4-[cyclobutylidene(piperidin-1-yl)methoxy]phenyl]propanoic acid
CID 143139793
3-[4-[3-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 22888848
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid
CID 174997492
(2S)-2-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 99781231
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944
prop-2-enyl (2R)-2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 40578348

Frequently Asked Questions

What is the IUPAC name of 3-[4-[benzyl(methyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid?
The IUPAC name of 3-[4-[benzyl(methyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid (CID 22888866) is 3-[4-[benzyl(methyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-[benzyl(methyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[4-[benzyl(methyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid is CN(Cc1ccccc1)C(=O)Oc1ccc(CC(NC(=O)c2ccccc2Cl)C(=O)O)cc1.
What is the InChIKey of 3-[4-[benzyl(methyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid?
The InChIKey is XONFBLVRNNLTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O5/c1-28(16-18-7-3-2-4-8-18)25(32)33-19-13-11-17(12-14-19)15-22(24(30)31)27-23(29)20-9-5-6-10-21(20)26/h2-14,22H,15-16H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 3-[4-[benzyl(methyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid?
3-[4-[benzyl(methyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid has a molecular weight of 466.92 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[benzyl(methyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 22888866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).