(2S)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]hexanoic acid

C14H18Cl2N2O3 — CID 107146519

IUPAC(2S)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Nc1cc(Cl)c(C)cc1Cl)C(=O)O
InChIInChI=1S/C14H18Cl2N2O3/c1-3-4-5-11(13(19)20)17-14(21)18-12-7-9(15)8(2)6-10(12)16/h6-7,11H,3-5H2,1-2H3,(H,19,20)(H2,17,18,21)/t11-/m0/s1
InChIKeyFJXAFBHQZLCXOL-NSHDSACASA-N
MW333.22 g/mol
LogP4.07
Rot. Bonds6

About (2S)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]hexanoic acid

(2S)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]hexanoic acid (PubChem CID 107146519) has the molecular formula C14H18Cl2N2O3 and a molecular weight of 333.22 g/mol. Its IUPAC name is (2S)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]hexanoic acid
PubChem CID107146519
Molecular FormulaC14H18Cl2N2O3
Molecular Weight333.22 g/mol
Exact Mass332.07
IUPAC Name(2S)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Nc1cc(Cl)c(C)cc1Cl)C(=O)O
InChIInChI=1S/C14H18Cl2N2O3/c1-3-4-5-11(13(19)20)17-14(21)18-12-7-9(15)8(2)6-10(12)16/h6-7,11H,3-5H2,1-2H3,(H,19,20)(H2,17,18,21)/t11-/m0/s1
InChIKeyFJXAFBHQZLCXOL-NSHDSACASA-N
XLogP4.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]butanedioic acid
CID 104727737
2-[(2-chloro-4-methylphenyl)carbamoylamino]hexanoic acid
CID 61196684
2-[(2,5-dichlorophenyl)carbamoylamino]hexanoic acid
CID 43555003
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid
CID 107146033
(2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid
CID 107809363
(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828915
(2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid
CID 107564807
2-[(5-chloro-2-methoxyphenyl)carbamoylamino]hexanoic acid
CID 61184596
(2S)-2-[(2-ethylphenyl)carbamoylamino]hexanoic acid
CID 107145410
2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]butanedioic acid
CID 104724725
(2S)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]hexanoic acid
CID 107146663
(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 107614553

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]hexanoic acid (CID 107146519) is (2S)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]hexanoic acid is CCCC[C@H](NC(=O)Nc1cc(Cl)c(C)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]hexanoic acid?
The InChIKey is FJXAFBHQZLCXOL-NSHDSACASA-N. The full InChI is InChI=1S/C14H18Cl2N2O3/c1-3-4-5-11(13(19)20)17-14(21)18-12-7-9(15)8(2)6-10(12)16/h6-7,11H,3-5H2,1-2H3,(H,19,20)(H2,17,18,21)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]hexanoic acid?
(2S)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]hexanoic acid has a molecular weight of 333.22 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 107146519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).