(2S)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid

C13H16ClFN2O3 — CID 61198642

IUPAC(2S)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)Nc1cc(Cl)ccc1F)C(=O)O
InChIInChI=1S/C13H16ClFN2O3/c1-3-7(2)11(12(18)19)17-13(20)16-10-6-8(14)4-5-9(10)15/h4-7,11H,3H2,1-2H3,(H,18,19)(H2,16,17,20)/t7?,11-/m0/s1
InChIKeyCXJBMEUFEXOGEQ-QRIDDKLISA-N
MW302.73 g/mol
LogP3.10
Rot. Bonds5

About (2S)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid

(2S)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid (PubChem CID 61198642) has the molecular formula C13H16ClFN2O3 and a molecular weight of 302.73 g/mol. Its IUPAC name is (2S)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
PubChem CID61198642
Molecular FormulaC13H16ClFN2O3
Molecular Weight302.73 g/mol
Exact Mass302.08
IUPAC Name(2S)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)Nc1cc(Cl)ccc1F)C(=O)O
InChIInChI=1S/C13H16ClFN2O3/c1-3-7(2)11(12(18)19)17-13(20)16-10-6-8(14)4-5-9(10)15/h4-7,11H,3H2,1-2H3,(H,18,19)(H2,16,17,20)/t7?,11-/m0/s1
InChIKeyCXJBMEUFEXOGEQ-QRIDDKLISA-N
XLogP3.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61471009
(2S)-2-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 81280954
(2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61199980
(2S,3S)-3-methyl-2-[(2,4,5-trichlorophenyl)carbamoylamino]pentanoic acid
CID 61181915
(2R)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanamide
CID 97261258
(2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 51554188
3-[(5-chloro-2-fluorophenyl)carbamoylamino]butanoic acid
CID 61199394
2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61189908
(2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61194242
(2R)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 79009986
3-methyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]pentanoic acid
CID 61185701
2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61181562

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid (CID 61198642) is (2S)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)Nc1cc(Cl)ccc1F)C(=O)O.
What is the InChIKey of (2S)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid?
The InChIKey is CXJBMEUFEXOGEQ-QRIDDKLISA-N. The full InChI is InChI=1S/C13H16ClFN2O3/c1-3-7(2)11(12(18)19)17-13(20)16-10-6-8(14)4-5-9(10)15/h4-7,11H,3H2,1-2H3,(H,18,19)(H2,16,17,20)/t7?,11-/m0/s1.
What are the key properties of (2S)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid?
(2S)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid has a molecular weight of 302.73 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 61198642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).