(2S)-2-amino-3-[(4-cyano-3-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid

C14H18N2O3S — CID 106443476

IUPAC(2S)-2-amino-3-[(4-cyano-3-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid
SMILESCOc1cc(CSC(C)(C)[C@@H](N)C(=O)O)ccc1C#N
InChIInChI=1S/C14H18N2O3S/c1-14(2,12(16)13(17)18)20-8-9-4-5-10(7-15)11(6-9)19-3/h4-6,12H,8,16H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyMYPOUXMPQSLAPQ-LBPRGKRZSA-N
MW294.38 g/mol
LogP1.99
Rot. Bonds6

About (2S)-2-amino-3-[(4-cyano-3-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid

(2S)-2-amino-3-[(4-cyano-3-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid (PubChem CID 106443476) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is (2S)-2-amino-3-[(4-cyano-3-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(4-cyano-3-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid
PubChem CID106443476
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name(2S)-2-amino-3-[(4-cyano-3-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid
SMILESCOc1cc(CSC(C)(C)[C@@H](N)C(=O)O)ccc1C#N
InChIInChI=1S/C14H18N2O3S/c1-14(2,12(16)13(17)18)20-8-9-4-5-10(7-15)11(6-9)19-3/h4-6,12H,8,16H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyMYPOUXMPQSLAPQ-LBPRGKRZSA-N
XLogP1.99
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid
CID 114189359
(2S)-2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443336
(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
CID 3246108
2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile
CID 106791640
4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791702
2-[(4-cyano-3-methoxyphenyl)methylamino]-2-methylpropanoic acid
CID 106792554
(2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid
CID 106792601
ethyl 2-(4-cyano-3-methoxyphenyl)-2-methylbutanoate
CID 141362183
4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791472
(2S)-2-amino-3-methyl-3-(thiophen-3-ylmethylsulfanyl)butanoic acid
CID 106443253
4-(tert-butylsulfinylmethyl)-2-methoxybenzonitrile
CID 106794411
2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid
CID 106792478

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(4-cyano-3-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-[(4-cyano-3-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid (CID 106443476) is (2S)-2-amino-3-[(4-cyano-3-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(4-cyano-3-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(4-cyano-3-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid is COc1cc(CSC(C)(C)[C@@H](N)C(=O)O)ccc1C#N.
What is the InChIKey of (2S)-2-amino-3-[(4-cyano-3-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid?
The InChIKey is MYPOUXMPQSLAPQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-14(2,12(16)13(17)18)20-8-9-4-5-10(7-15)11(6-9)19-3/h4-6,12H,8,16H2,1-3H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(4-cyano-3-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid?
(2S)-2-amino-3-[(4-cyano-3-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid has a molecular weight of 294.38 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(4-cyano-3-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 106443476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).