4-amino-5-(2-chloro-5-methoxycarbonylanilino)-5-oxopentanoic acid

C13H15ClN2O5 — CID 64896803

IUPAC4-amino-5-(2-chloro-5-methoxycarbonylanilino)-5-oxopentanoic acid
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C(N)CCC(=O)O)c1
InChIInChI=1S/C13H15ClN2O5/c1-21-13(20)7-2-3-8(14)10(6-7)16-12(19)9(15)4-5-11(17)18/h2-3,6,9H,4-5,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyWUVQQTKEMXJSKN-UHFFFAOYSA-N
MW314.73 g/mol
LogP1.26
Rot. Bonds6

About 4-amino-5-(2-chloro-5-methoxycarbonylanilino)-5-oxopentanoic acid

4-amino-5-(2-chloro-5-methoxycarbonylanilino)-5-oxopentanoic acid (PubChem CID 64896803) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.73 g/mol. Its IUPAC name is 4-amino-5-(2-chloro-5-methoxycarbonylanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-(2-chloro-5-methoxycarbonylanilino)-5-oxopentanoic acid
PubChem CID64896803
Molecular FormulaC13H15ClN2O5
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Name4-amino-5-(2-chloro-5-methoxycarbonylanilino)-5-oxopentanoic acid
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C(N)CCC(=O)O)c1
InChIInChI=1S/C13H15ClN2O5/c1-21-13(20)7-2-3-8(14)10(6-7)16-12(19)9(15)4-5-11(17)18/h2-3,6,9H,4-5,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyWUVQQTKEMXJSKN-UHFFFAOYSA-N
XLogP1.26
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-chlorobenzoate
CID 104907294
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926
3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid
CID 103869558
4-amino-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentanoic acid
CID 64895589
5-(2-chloro-5-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
CID 62965555
methyl 3-(2-aminopentanoylamino)-4-methylbenzoate;hydrochloride
CID 119265257
methyl 4-chloro-3-[[(2S)-2-phenoxypropanoyl]amino]benzoate
CID 1041019
methyl 4-chloro-3-(phenylcarbamoylamino)benzoate
CID 110423296
(2S)-2-amino-N-(2-chloro-5-methoxyphenyl)pentanamide
CID 107569473
methyl 4-[[(2S)-2-aminopentanoyl]amino]-3-methylbenzoate
CID 107568716
methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-chlorobenzoate
CID 51432434
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-chloro-5-methoxycarbonylanilino)-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-(2-chloro-5-methoxycarbonylanilino)-5-oxopentanoic acid (CID 64896803) is 4-amino-5-(2-chloro-5-methoxycarbonylanilino)-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-(2-chloro-5-methoxycarbonylanilino)-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-(2-chloro-5-methoxycarbonylanilino)-5-oxopentanoic acid is COC(=O)c1ccc(Cl)c(NC(=O)C(N)CCC(=O)O)c1.
What is the InChIKey of 4-amino-5-(2-chloro-5-methoxycarbonylanilino)-5-oxopentanoic acid?
The InChIKey is WUVQQTKEMXJSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c1-21-13(20)7-2-3-8(14)10(6-7)16-12(19)9(15)4-5-11(17)18/h2-3,6,9H,4-5,15H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 4-amino-5-(2-chloro-5-methoxycarbonylanilino)-5-oxopentanoic acid?
4-amino-5-(2-chloro-5-methoxycarbonylanilino)-5-oxopentanoic acid has a molecular weight of 314.73 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-chloro-5-methoxycarbonylanilino)-5-oxopentanoic acid is sourced from PubChem (CID 64896803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).