(2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid

C14H16ClN3O3 — CID 107809363

IUPAC(2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Nc1ccc(C#N)cc1Cl)C(=O)O
InChIInChI=1S/C14H16ClN3O3/c1-2-3-4-12(13(19)20)18-14(21)17-11-6-5-9(8-16)7-10(11)15/h5-7,12H,2-4H2,1H3,(H,19,20)(H2,17,18,21)/t12-/m0/s1
InChIKeyPBEMGVKGWRIQOT-LBPRGKRZSA-N
MW309.75 g/mol
LogP2.98
Rot. Bonds6

About (2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid

(2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid (PubChem CID 107809363) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid
PubChem CID107809363
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name(2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Nc1ccc(C#N)cc1Cl)C(=O)O
InChIInChI=1S/C14H16ClN3O3/c1-2-3-4-12(13(19)20)18-14(21)17-11-6-5-9(8-16)7-10(11)15/h5-7,12H,2-4H2,1H3,(H,19,20)(H2,17,18,21)/t12-/m0/s1
InChIKeyPBEMGVKGWRIQOT-LBPRGKRZSA-N
XLogP2.98
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chloro-4-methylphenyl)carbamoylamino]hexanoic acid
CID 61196684
4-amino-2-[(2-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107809371
(2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid
CID 107809286
2-[(3-cyanophenyl)carbamoylamino]hexanoic acid
CID 43469991
2-[(2,5-dichlorophenyl)carbamoylamino]hexanoic acid
CID 43555003
(2S)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]hexanoic acid
CID 107146519
(2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910469
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid
CID 107146033
N-(2-chloro-4-cyanophenyl)-2-cyanopentanamide
CID 107808316
2-(aminomethyl)-N-(2-chloro-4-cyanophenyl)pentanamide
CID 114003459
(2S)-2-[(4-cyano-2-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828943
3-[(2-chloro-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107809378

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid (CID 107809363) is (2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid is CCCC[C@H](NC(=O)Nc1ccc(C#N)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid?
The InChIKey is PBEMGVKGWRIQOT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-2-3-4-12(13(19)20)18-14(21)17-11-6-5-9(8-16)7-10(11)15/h5-7,12H,2-4H2,1H3,(H,19,20)(H2,17,18,21)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid?
(2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid has a molecular weight of 309.75 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 107809363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).