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

C14H19NO4S — CID 106443336

IUPAC(2S)-2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]-3-methylbutanoic acid
SMILESCOC(=O)c1ccc(CSC(C)(C)[C@@H](N)C(=O)O)cc1
InChIInChI=1S/C14H19NO4S/c1-14(2,11(15)12(16)17)20-8-9-4-6-10(7-5-9)13(18)19-3/h4-7,11H,8,15H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyCLOGSXFSMLJPGW-NSHDSACASA-N
MW297.38 g/mol
LogP1.90
Rot. Bonds6

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

(2S)-2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]-3-methylbutanoic acid (PubChem CID 106443336) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is (2S)-2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]-3-methylbutanoic acid
PubChem CID106443336
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name(2S)-2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]-3-methylbutanoic acid
SMILESCOC(=O)c1ccc(CSC(C)(C)[C@@H](N)C(=O)O)cc1
InChIInChI=1S/C14H19NO4S/c1-14(2,11(15)12(16)17)20-8-9-4-6-10(7-5-9)13(18)19-3/h4-7,11H,8,15H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyCLOGSXFSMLJPGW-NSHDSACASA-N
XLogP1.90
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 43085414
(2S)-2-amino-3-[(4-cyano-3-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443476
methyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate
CID 61274721
(2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 107774236
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid
CID 150848084
methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate
CID 2741537
3-(4-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid
CID 138111814
2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid
CID 67204122
methyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate
CID 139675985
(2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid
CID 114189359
methyl 4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)benzoate
CID 125467449

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]-3-methylbutanoic acid (CID 106443336) is (2S)-2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]-3-methylbutanoic acid is COC(=O)c1ccc(CSC(C)(C)[C@@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]-3-methylbutanoic acid?
The InChIKey is CLOGSXFSMLJPGW-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO4S/c1-14(2,11(15)12(16)17)20-8-9-4-6-10(7-5-9)13(18)19-3/h4-7,11H,8,15H2,1-3H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]-3-methylbutanoic acid?
(2S)-2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]-3-methylbutanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.90, 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-methoxycarbonylphenyl)methylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 106443336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).