2-[3-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]phenyl]acetic acid

C20H21ClN2O4 — CID 119351920

IUPAC2-[3-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]phenyl]acetic acid
SMILESCC(C)CC(=O)Nc1ccc(Cl)c(C(=O)Nc2cccc(CC(=O)O)c2)c1
InChIInChI=1S/C20H21ClN2O4/c1-12(2)8-18(24)22-15-6-7-17(21)16(11-15)20(27)23-14-5-3-4-13(9-14)10-19(25)26/h3-7,9,11-12H,8,10H2,1-2H3,(H,22,24)(H,23,27)(H,25,26)
InChIKeyVOPSYOVQBODDKV-UHFFFAOYSA-N
MW388.85 g/mol
LogP4.20
Rot. Bonds7

About 2-[3-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]phenyl]acetic acid

2-[3-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]phenyl]acetic acid (PubChem CID 119351920) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is 2-[3-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]phenyl]acetic acid
PubChem CID119351920
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name2-[3-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]phenyl]acetic acid
SMILESCC(C)CC(=O)Nc1ccc(Cl)c(C(=O)Nc2cccc(CC(=O)O)c2)c1
InChIInChI=1S/C20H21ClN2O4/c1-12(2)8-18(24)22-15-6-7-17(21)16(11-15)20(27)23-14-5-3-4-13(9-14)10-19(25)26/h3-7,9,11-12H,8,10H2,1-2H3,(H,22,24)(H,23,27)(H,25,26)
InChIKeyVOPSYOVQBODDKV-UHFFFAOYSA-N
XLogP4.20
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]-2-methylbenzoic acid
CID 119240331
2-[3-(3-aminobutanoylamino)phenyl]acetic acid
CID 65349953
2-[3-[(4-amino-3-methylbutanoyl)amino]phenyl]acetic acid
CID 81080665
2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-5-(3-methylbutanoylamino)benzamide
CID 110000959
2-[3-[(2-methylfuran-3-carbonyl)amino]phenyl]acetic acid
CID 65345833
5-[4-chloro-3-(methylcarbamoyl)anilino]-3-methyl-5-oxopentanoic acid
CID 62965912
2-chloro-N-[3-(methylamino)propyl]-5-(3-methylbutanoylamino)benzamide
CID 119430523
1-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]cycloheptane-1-carboxylic acid
CID 120538932
N-(5-amino-2-methylphenyl)-2-chloro-5-(3-methylbutanoylamino)benzamide
CID 120569045
N-[3-(ethylaminomethyl)phenyl]-3-methylbutanamide
CID 43601133
N-(3-amino-2-methylpropyl)-2-chloro-5-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119997159
N-(3-aminobutyl)-2-chloro-5-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119495881

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]phenyl]acetic acid (CID 119351920) is 2-[3-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]phenyl]acetic acid is CC(C)CC(=O)Nc1ccc(Cl)c(C(=O)Nc2cccc(CC(=O)O)c2)c1.
What is the InChIKey of 2-[3-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]phenyl]acetic acid?
The InChIKey is VOPSYOVQBODDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-12(2)8-18(24)22-15-6-7-17(21)16(11-15)20(27)23-14-5-3-4-13(9-14)10-19(25)26/h3-7,9,11-12H,8,10H2,1-2H3,(H,22,24)(H,23,27)(H,25,26).
What are the key properties of 2-[3-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]phenyl]acetic acid?
2-[3-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]phenyl]acetic acid has a molecular weight of 388.85 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 119351920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).