2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]pentanoic acid

C13H16ClFN2O3 — CID 114848472

IUPAC2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)NCc1ccc(Cl)cc1F)C(=O)O
InChIInChI=1S/C13H16ClFN2O3/c1-2-3-11(12(18)19)17-13(20)16-7-8-4-5-9(14)6-10(8)15/h4-6,11H,2-3,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyHLMJZNNTWBJFSE-UHFFFAOYSA-N
MW302.73 g/mol
LogP2.53
Rot. Bonds6

About 2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]pentanoic acid

2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]pentanoic acid (PubChem CID 114848472) has the molecular formula C13H16ClFN2O3 and a molecular weight of 302.73 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]pentanoic acid
PubChem CID114848472
Molecular FormulaC13H16ClFN2O3
Molecular Weight302.73 g/mol
Exact Mass302.08
IUPAC Name2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)NCc1ccc(Cl)cc1F)C(=O)O
InChIInChI=1S/C13H16ClFN2O3/c1-2-3-11(12(18)19)17-13(20)16-7-8-4-5-9(14)6-10(8)15/h4-6,11H,2-3,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyHLMJZNNTWBJFSE-UHFFFAOYSA-N
XLogP2.53
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,5-dichlorophenyl)methylcarbamoylamino]pentanoic acid
CID 65315785
2-[[2-(2,4-dichlorophenyl)acetyl]amino]pentanoic acid
CID 43630804
2-[(5-chloro-2-fluorobenzoyl)amino]pentanoic acid
CID 43630351
2-[(2,5-dimethylphenyl)methylcarbamoylamino]pentanoic acid
CID 60707388
(2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid
CID 107564807
2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]pentanoic acid
CID 18071951
2-[(2,3-dichloro-4-fluorophenyl)methylamino]pentanoic acid
CID 122039793
(2S)-2-[(4-chloro-2-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 120510824
2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]-2-methylpropanoic acid
CID 114848462
(2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]pentanoic acid
CID 107563797
(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]pentanedioic acid
CID 61189681
2-[(3-chlorophenyl)carbamoylamino]pentanoic acid
CID 43631122

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]pentanoic acid?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]pentanoic acid (CID 114848472) is 2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]pentanoic acid?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]pentanoic acid is CCCC(NC(=O)NCc1ccc(Cl)cc1F)C(=O)O.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]pentanoic acid?
The InChIKey is HLMJZNNTWBJFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3/c1-2-3-11(12(18)19)17-13(20)16-7-8-4-5-9(14)6-10(8)15/h4-6,11H,2-3,7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]pentanoic acid?
2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]pentanoic acid has a molecular weight of 302.73 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 114848472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).