6-amino-2-[(2,5-dichlorobenzoyl)amino]-6-oxohexanoic acid

C13H14Cl2N2O4 — CID 54245496

IUPAC6-amino-2-[(2,5-dichlorobenzoyl)amino]-6-oxohexanoic acid
SMILESNC(=O)CCCC(NC(=O)c1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C13H14Cl2N2O4/c14-7-4-5-9(15)8(6-7)12(19)17-10(13(20)21)2-1-3-11(16)18/h4-6,10H,1-3H2,(H2,16,18)(H,17,19)(H,20,21)
InChIKeyWROJWADJSWTFJW-UHFFFAOYSA-N
MW333.17 g/mol
LogP1.83
Rot. Bonds7

About 6-amino-2-[(2,5-dichlorobenzoyl)amino]-6-oxohexanoic acid

6-amino-2-[(2,5-dichlorobenzoyl)amino]-6-oxohexanoic acid (PubChem CID 54245496) has the molecular formula C13H14Cl2N2O4 and a molecular weight of 333.17 g/mol. Its IUPAC name is 6-amino-2-[(2,5-dichlorobenzoyl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-amino-2-[(2,5-dichlorobenzoyl)amino]-6-oxohexanoic acid
PubChem CID54245496
Molecular FormulaC13H14Cl2N2O4
Molecular Weight333.17 g/mol
Exact Mass332.03
IUPAC Name6-amino-2-[(2,5-dichlorobenzoyl)amino]-6-oxohexanoic acid
SMILESNC(=O)CCCC(NC(=O)c1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C13H14Cl2N2O4/c14-7-4-5-9(15)8(6-7)12(19)17-10(13(20)21)2-1-3-11(16)18/h4-6,10H,1-3H2,(H2,16,18)(H,17,19)(H,20,21)
InChIKeyWROJWADJSWTFJW-UHFFFAOYSA-N
XLogP1.83
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-amino-2-[(2,5-dichlorobenzoyl)amino]-4-oxobutanoic acid
CID 29282640
(2S)-5-amino-2-[(2-chloro-5-hydroxybenzoyl)amino]-5-oxopentanoic acid
CID 106500238
2-[(2,5-dichlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 43184020
(2S)-5-amino-2-[(5-chloro-2-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 29054204
methyl 6-amino-2-[(2,4-dichlorobenzoyl)amino]-6-oxohexanoate
CID 54120863
5-amino-2-[(4-chlorobenzoyl)amino]-5-oxopentanoic acid
CID 3735034
(2S)-5-amino-2-[[(2R)-2-[(2-amino-5-chlorobenzoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 25003874
2-[(5-chloro-2-hydroxybenzoyl)amino]pentanedioic acid
CID 60832659
3-(3-amino-3-oxopropyl)sulfanyl-2-[(2,4-dichlorobenzoyl)amino]propanoic acid
CID 110189772
(2R)-2-[(2-bromo-5-chlorobenzoyl)amino]pentanoic acid
CID 99851723
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]hexanoic acid
CID 107144107
(2R)-2-[(5-chloro-2-hydroxybenzoyl)amino]-4-hydroxybutanoic acid
CID 114004943

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(2,5-dichlorobenzoyl)amino]-6-oxohexanoic acid?
The IUPAC name of 6-amino-2-[(2,5-dichlorobenzoyl)amino]-6-oxohexanoic acid (CID 54245496) is 6-amino-2-[(2,5-dichlorobenzoyl)amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-amino-2-[(2,5-dichlorobenzoyl)amino]-6-oxohexanoic acid?
The canonical SMILES for 6-amino-2-[(2,5-dichlorobenzoyl)amino]-6-oxohexanoic acid is NC(=O)CCCC(NC(=O)c1cc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of 6-amino-2-[(2,5-dichlorobenzoyl)amino]-6-oxohexanoic acid?
The InChIKey is WROJWADJSWTFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O4/c14-7-4-5-9(15)8(6-7)12(19)17-10(13(20)21)2-1-3-11(16)18/h4-6,10H,1-3H2,(H2,16,18)(H,17,19)(H,20,21).
What are the key properties of 6-amino-2-[(2,5-dichlorobenzoyl)amino]-6-oxohexanoic acid?
6-amino-2-[(2,5-dichlorobenzoyl)amino]-6-oxohexanoic acid has a molecular weight of 333.17 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(2,5-dichlorobenzoyl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 54245496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).