methyl (2S)-2-acetamido-3-(2-deuterio-4-methoxysulfanylphenyl)propanoate

C13H17NO4S — CID 57025077

IUPACmethyl (2S)-2-acetamido-3-(2-deuterio-4-methoxysulfanylphenyl)propanoate
SMILES[2H]c1cc(SOC)ccc1C[C@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C13H17NO4S/c1-9(15)14-12(13(16)17-2)8-10-4-6-11(7-5-10)19-18-3/h4-7,12H,8H2,1-3H3,(H,14,15)/t12-/m0/s1/i4D
InChIKeyUMRPJDXFQFELSA-IPQNVPSXSA-N
MW284.36 g/mol
LogP1.56
Rot. Bonds6

About methyl (2S)-2-acetamido-3-(2-deuterio-4-methoxysulfanylphenyl)propanoate

methyl (2S)-2-acetamido-3-(2-deuterio-4-methoxysulfanylphenyl)propanoate (PubChem CID 57025077) has the molecular formula C13H17NO4S and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-(2-deuterio-4-methoxysulfanylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-(2-deuterio-4-methoxysulfanylphenyl)propanoate
PubChem CID57025077
Molecular FormulaC13H17NO4S
Molecular Weight284.36 g/mol
Exact Mass284.09
IUPAC Namemethyl (2S)-2-acetamido-3-(2-deuterio-4-methoxysulfanylphenyl)propanoate
SMILES[2H]c1cc(SOC)ccc1C[C@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C13H17NO4S/c1-9(15)14-12(13(16)17-2)8-10-4-6-11(7-5-10)19-18-3/h4-7,12H,8H2,1-3H3,(H,14,15)/t12-/m0/s1/i4D
InChIKeyUMRPJDXFQFELSA-IPQNVPSXSA-N
XLogP1.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

peptide 30 [PMID: 27019010]
CID 11750118
Methyl n-acetyl-d-phenylalaninate
CID 704003
Acetyl-L-phenylalanine ethyl ester
CID 94229
(R)-2-(7-Hydroxycarbamoyl-heptanoylamino)-3-phenyl-propionic acid methyl ester
CID 10871817
2-(7-Hydroxycarbamoyl-heptanoylamino)-3-phenyl-propionic acid methyl ester
CID 403374
(2S)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 15647658
Ethyl 2-acetamido-3-phenylpropanoate
CID 600541
Methyl N-acetyl-DL-phenylalaninate
CID 97805
Acetylphenylalanine methyl ester
CID 704002
(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoate
CID 6992394
Boc-L-phenylalanine methyl ester
CID 9882138
D,L-N-(Phenylacetyl)-alanine methyl ester
CID 294582

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-(2-deuterio-4-methoxysulfanylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-(2-deuterio-4-methoxysulfanylphenyl)propanoate (CID 57025077) is methyl (2S)-2-acetamido-3-(2-deuterio-4-methoxysulfanylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-(2-deuterio-4-methoxysulfanylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-(2-deuterio-4-methoxysulfanylphenyl)propanoate is [2H]c1cc(SOC)ccc1C[C@H](NC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-acetamido-3-(2-deuterio-4-methoxysulfanylphenyl)propanoate?
The InChIKey is UMRPJDXFQFELSA-IPQNVPSXSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9(15)14-12(13(16)17-2)8-10-4-6-11(7-5-10)19-18-3/h4-7,12H,8H2,1-3H3,(H,14,15)/t12-/m0/s1/i4D.
What are the key properties of methyl (2S)-2-acetamido-3-(2-deuterio-4-methoxysulfanylphenyl)propanoate?
methyl (2S)-2-acetamido-3-(2-deuterio-4-methoxysulfanylphenyl)propanoate has a molecular weight of 284.36 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-(2-deuterio-4-methoxysulfanylphenyl)propanoate is sourced from PubChem (CID 57025077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).