3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid

C12H13ClN2O5 — CID 122087667

IUPAC3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)NCCC(=O)O
InChIInChI=1S/C12H13ClN2O5/c1-20-11(18)8-3-2-7(13)6-9(8)15-12(19)14-5-4-10(16)17/h2-3,6H,4-5H2,1H3,(H,16,17)(H2,14,15,19)
InChIKeyPRIWBLCRIODPDV-UHFFFAOYSA-N
MW300.70 g/mol
LogP1.72
Rot. Bonds5

About 3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid

3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid (PubChem CID 122087667) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid
PubChem CID122087667
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Name3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)NCCC(=O)O
InChIInChI=1S/C12H13ClN2O5/c1-20-11(18)8-3-2-7(13)6-9(8)15-12(19)14-5-4-10(16)17/h2-3,6H,4-5H2,1H3,(H,16,17)(H2,14,15,19)
InChIKeyPRIWBLCRIODPDV-UHFFFAOYSA-N
XLogP1.72
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-acetamido-4-chlorobenzoate
CID 2800203
3-[(5-chloro-2-propoxyphenyl)carbamoylamino]propanoic acid
CID 122076804
3-amino-4-(5-chloro-2-methoxycarbonylanilino)-4-oxobutanoic acid
CID 64894323
dimethyl 2-(3-oxobutylcarbamoylamino)benzene-1,4-dicarboxylate
CID 108895118
methyl 4-chloro-2-(2-chloropropanoylamino)benzoate
CID 43346414
methyl 4-chloro-2-(4-hydroxybutanoylamino)benzoate
CID 79203242
methyl 4-chloro-2-(2-sulfanylpropanoylamino)benzoate
CID 163684546
methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate
CID 43701983
methyl 4-chloro-2-[2-(methylamino)propanoylamino]benzoate
CID 55096991
2-[(5-chloro-2-methoxycarbonylphenyl)sulfamoyl]acetic acid
CID 43361877
methyl 2-(5-bromopentanoylamino)-4-chlorobenzoate
CID 107907432
4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122089682

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid (CID 122087667) is 3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid is COC(=O)c1ccc(Cl)cc1NC(=O)NCCC(=O)O.
What is the InChIKey of 3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid?
The InChIKey is PRIWBLCRIODPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c1-20-11(18)8-3-2-7(13)6-9(8)15-12(19)14-5-4-10(16)17/h2-3,6H,4-5H2,1H3,(H,16,17)(H2,14,15,19).
What are the key properties of 3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid?
3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid has a molecular weight of 300.70 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 122087667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).