5-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-methylpentanoic acid

C14H16ClN3O3 — CID 104686832

IUPAC5-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)Nc1cc(C#N)ccc1Cl)C(=O)O
InChIInChI=1S/C14H16ClN3O3/c1-9(13(19)20)3-2-6-17-14(21)18-12-7-10(8-16)4-5-11(12)15/h4-5,7,9H,2-3,6H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyIFHNRLUVSFOGGF-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.83
Rot. Bonds6

About 5-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-methylpentanoic acid

5-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-methylpentanoic acid (PubChem CID 104686832) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 5-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-methylpentanoic acid
PubChem CID104686832
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name5-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)Nc1cc(C#N)ccc1Cl)C(=O)O
InChIInChI=1S/C14H16ClN3O3/c1-9(13(19)20)3-2-6-17-14(21)18-12-7-10(8-16)4-5-11(12)15/h4-5,7,9H,2-3,6H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyIFHNRLUVSFOGGF-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(2-chloro-5-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 107627773
(2S)-3-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107840545
5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686878
(2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910469
4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid
CID 80539631
2-(2-chloro-5-cyanoanilino)pentanoic acid
CID 83041858
(2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid
CID 107809363
3-amino-N-(2-chloro-5-cyanophenyl)-2-methylbutanamide
CID 113416373
N-(2-chloro-5-cyanophenyl)-3-methyl-2-sulfanylbutanamide
CID 107032759
5-[(2,4-dibromophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686390
1-(5-cyano-2-methylphenyl)-3-(2,5-dichlorophenyl)urea
CID 62105248
N-(2-chloro-5-cyanophenyl)-2,2-difluoroacetamide
CID 103513783

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-methylpentanoic acid?
The IUPAC name of 5-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-methylpentanoic acid (CID 104686832) is 5-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-methylpentanoic acid is CC(CCCNC(=O)Nc1cc(C#N)ccc1Cl)C(=O)O.
What is the InChIKey of 5-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-methylpentanoic acid?
The InChIKey is IFHNRLUVSFOGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-9(13(19)20)3-2-6-17-14(21)18-12-7-10(8-16)4-5-11(12)15/h4-5,7,9H,2-3,6H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 5-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-methylpentanoic acid?
5-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-methylpentanoic acid has a molecular weight of 309.75 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-methylpentanoic acid is sourced from PubChem (CID 104686832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).