(2S)-2-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-4-methylsulfanylbutanoic acid

C16H20ClFN2O3S — CID 126445534

IUPAC(2S)-2-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)N(Cc1c(F)cccc1Cl)C1CC1)C(=O)O
InChIInChI=1S/C16H20ClFN2O3S/c1-24-8-7-14(15(21)22)19-16(23)20(10-5-6-10)9-11-12(17)3-2-4-13(11)18/h2-4,10,14H,5-9H2,1H3,(H,19,23)(H,21,22)/t14-/m0/s1
InChIKeyBUKRCGMIAWIECD-AWEZNQCLSA-N
MW374.87 g/mol
LogP3.36
Rot. Bonds8

About (2S)-2-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 126445534) has the molecular formula C16H20ClFN2O3S and a molecular weight of 374.87 g/mol. Its IUPAC name is (2S)-2-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID126445534
Molecular FormulaC16H20ClFN2O3S
Molecular Weight374.87 g/mol
Exact Mass374.09
IUPAC Name(2S)-2-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)N(Cc1c(F)cccc1Cl)C1CC1)C(=O)O
InChIInChI=1S/C16H20ClFN2O3S/c1-24-8-7-14(15(21)22)19-16(23)20(10-5-6-10)9-11-12(17)3-2-4-13(11)18/h2-4,10,14H,5-9H2,1H3,(H,19,23)(H,21,22)/t14-/m0/s1
InChIKeyBUKRCGMIAWIECD-AWEZNQCLSA-N
XLogP3.36
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

3-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2-methylpropanamide
CID 55104653
1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 122570529
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(ethylsulfonylamino)-N-methyl-4-methylsulfanylbutanamide
CID 95305607
(2R)-2-[[cyclopropyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909881
2-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylbutanamide
CID 62855039
2-(aminomethyl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpentanamide
CID 65230216
4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-N,N-dimethylbutanamide
CID 122568629
(2R)-2-[[cyclohexyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909830
(2-chloro-6-fluorophenyl)methyl (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191215
1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-[(3S)-1-ethylpiperidin-3-yl]urea
CID 125445097
2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528448
2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 43238687

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 126445534) is (2S)-2-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)N(Cc1c(F)cccc1Cl)C1CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is BUKRCGMIAWIECD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20ClFN2O3S/c1-24-8-7-14(15(21)22)19-16(23)20(10-5-6-10)9-11-12(17)3-2-4-13(11)18/h2-4,10,14H,5-9H2,1H3,(H,19,23)(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 374.87 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 126445534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).