(2S)-2-amino-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid

C14H19FN2O3S — CID 106443246

IUPAC(2S)-2-amino-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)(SCC(=O)NCc1ccccc1F)[C@@H](N)C(=O)O
InChIInChI=1S/C14H19FN2O3S/c1-14(2,12(16)13(19)20)21-8-11(18)17-7-9-5-3-4-6-10(9)15/h3-6,12H,7-8,16H2,1-2H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyWWWHEYHQTCTHDK-LBPRGKRZSA-N
MW314.38 g/mol
LogP1.37
Rot. Bonds7

About (2S)-2-amino-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid

(2S)-2-amino-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (PubChem CID 106443246) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
PubChem CID106443246
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name(2S)-2-amino-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)(SCC(=O)NCc1ccccc1F)[C@@H](N)C(=O)O
InChIInChI=1S/C14H19FN2O3S/c1-14(2,12(16)13(19)20)21-8-11(18)17-7-9-5-3-4-6-10(9)15/h3-6,12H,7-8,16H2,1-2H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyWWWHEYHQTCTHDK-LBPRGKRZSA-N
XLogP1.37
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 61142220
(2S)-2-amino-3-methyl-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbutanoic acid
CID 106443348
(2S)-2-amino-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 114189260
2-(2-aminopropylsulfanyl)-N-[(2-fluorophenyl)methyl]acetamide
CID 66219214
(2R)-2-amino-3-methyl-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 106442887
(2S)-2-amino-3-[(2-bromo-3-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443915
2-[[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79789880
3-amino-N-[(2-fluorophenyl)methyl]butanamide;hydrochloride
CID 119679706
(2R)-2-amino-3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methylbutanoic acid
CID 114189214
(2S)-2-amino-N-[(2-fluorophenyl)methyl]butanamide
CID 79025489
3-[(2-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897168
N-[(2-fluorophenyl)methyl]-2-[(2S)-2-hydroxy-2-phenylethyl]sulfanylacetamide
CID 94815587

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (CID 106443246) is (2S)-2-amino-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid is CC(C)(SCC(=O)NCc1ccccc1F)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is WWWHEYHQTCTHDK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c1-14(2,12(16)13(19)20)21-8-11(18)17-7-9-5-3-4-6-10(9)15/h3-6,12H,7-8,16H2,1-2H3,(H,17,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
(2S)-2-amino-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 314.38 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 106443246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).