ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate

C13H17NO4S — CID 7068918

IUPACethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO4S/c1-2-17-12(15)11(9-19)14-13(16)18-8-10-6-4-3-5-7-10/h3-7,11,19H,2,8-9H2,1H3,(H,14,16)/t11-/m0/s1
InChIKeyIWZJZGRUIZUKJJ-NSHDSACASA-N
MW283.35 g/mol
LogP1.77
Rot. Bonds6

About ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate

ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate (PubChem CID 7068918) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
PubChem CID7068918
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Nameethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO4S/c1-2-17-12(15)11(9-19)14-13(16)18-8-10-6-4-3-5-7-10/h3-7,11,19H,2,8-9H2,1H3,(H,14,16)/t11-/m0/s1
InChIKeyIWZJZGRUIZUKJJ-NSHDSACASA-N
XLogP1.77
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
2,2,2-trichloroethyl (2S)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 11280643
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 56992389
ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate
CID 57360885
methyl (2R)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate
CID 175774045
benzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate
CID 174458411
benzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate
CID 54181079
ethyl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 14991414
ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane
CID 143293600
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate (CID 7068918) is ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate is CCOC(=O)[C@H](CS)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate?
The InChIKey is IWZJZGRUIZUKJJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO4S/c1-2-17-12(15)11(9-19)14-13(16)18-8-10-6-4-3-5-7-10/h3-7,11,19H,2,8-9H2,1H3,(H,14,16)/t11-/m0/s1.
What are the key properties of ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate?
ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate has a molecular weight of 283.35 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate is sourced from PubChem (CID 7068918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).