(2S)-2-acetamido-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoic acid

C19H21NO4S — CID 122372451

IUPAC(2S)-2-acetamido-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoic acid
SMILESCOc1ccc(CSC(c2ccccc2)[C@@H](NC(C)=O)C(=O)O)cc1
InChIInChI=1S/C19H21NO4S/c1-13(21)20-17(19(22)23)18(15-6-4-3-5-7-15)25-12-14-8-10-16(24-2)11-9-14/h3-11,17-18H,12H2,1-2H3,(H,20,21)(H,22,23)/t17-,18?/m1/s1
InChIKeyFYEIKLWUSAPEMS-QNSVNVJESA-N
MW359.45 g/mol
LogP3.26
Rot. Bonds8

About (2S)-2-acetamido-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoic acid

(2S)-2-acetamido-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoic acid (PubChem CID 122372451) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoic acid
PubChem CID122372451
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name(2S)-2-acetamido-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoic acid
SMILESCOc1ccc(CSC(c2ccccc2)[C@@H](NC(C)=O)C(=O)O)cc1
InChIInChI=1S/C19H21NO4S/c1-13(21)20-17(19(22)23)18(15-6-4-3-5-7-15)25-12-14-8-10-16(24-2)11-9-14/h3-11,17-18H,12H2,1-2H3,(H,20,21)(H,22,23)/t17-,18?/m1/s1
InChIKeyFYEIKLWUSAPEMS-QNSVNVJESA-N
XLogP3.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-phenylpropanoate
CID 122634776
(2R,3S)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 15747431
3-benzylsulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 86240848
(E)-4-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-ene-1-sulfonic acid
CID 87446616
N-[2-(4-methoxyphenyl)sulfanyl-1-phenylethyl]acetamide
CID 15686336
(2S)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 93488322
2-acetamido-3-[2-hydroxy-1-(4-methoxyphenyl)propyl]sulfanylpropanoic acid
CID 86273290
(2R)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 94015865
2-acetamido-3-phenylbutanoic acid
CID 14036079
2-(4-methoxyphenyl)-N-(2-methyl-1-phenylpropyl)acetamide
CID 2964250
2-(4-methoxyphenyl)-N-[(1S)-2-methyl-1-phenylpropyl]acetamide
CID 974465
(2R,3R)-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 101003151

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoic acid (CID 122372451) is (2S)-2-acetamido-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoic acid is COc1ccc(CSC(c2ccccc2)[C@@H](NC(C)=O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-acetamido-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoic acid?
The InChIKey is FYEIKLWUSAPEMS-QNSVNVJESA-N. The full InChI is InChI=1S/C19H21NO4S/c1-13(21)20-17(19(22)23)18(15-6-4-3-5-7-15)25-12-14-8-10-16(24-2)11-9-14/h3-11,17-18H,12H2,1-2H3,(H,20,21)(H,22,23)/t17-,18?/m1/s1.
What are the key properties of (2S)-2-acetamido-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoic acid?
(2S)-2-acetamido-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoic acid has a molecular weight of 359.45 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoic acid is sourced from PubChem (CID 122372451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).