ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate

C13H17NO3S — CID 25257147

IUPACethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)CS
InChIInChI=1S/C13H17NO3S/c1-2-17-13(16)11(14-12(15)9-18)8-10-6-4-3-5-7-10/h3-7,11,18H,2,8-9H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyNZOSKGIEPRYTBU-NSHDSACASA-N
MW267.35 g/mol
LogP1.21
Rot. Bonds6

About ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate

ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate (PubChem CID 25257147) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
PubChem CID25257147
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Nameethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)CS
InChIInChI=1S/C13H17NO3S/c1-2-17-13(16)11(14-12(15)9-18)8-10-6-4-3-5-7-10/h3-7,11,18H,2,8-9H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyNZOSKGIEPRYTBU-NSHDSACASA-N
XLogP1.21
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid
CID 11780574
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
ethyl 3-phenyl-2-[(2-thiophen-3-ylacetyl)amino]propanoate
CID 110183706
ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoate
CID 15546721
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459
ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate
CID 129232233
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
ethyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate
CID 10686559
ethyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 43877560
ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 501435
ethyl 2-(3,3-diphenylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 18468105
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate?
The IUPAC name of ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate (CID 25257147) is ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate.
What is the SMILES notation for ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate?
The canonical SMILES for ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CS.
What is the InChIKey of ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate?
The InChIKey is NZOSKGIEPRYTBU-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO3S/c1-2-17-13(16)11(14-12(15)9-18)8-10-6-4-3-5-7-10/h3-7,11,18H,2,8-9H2,1H3,(H,14,15)/t11-/m0/s1.
What are the key properties of ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate?
ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate has a molecular weight of 267.35 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate is sourced from PubChem (CID 25257147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).