propan-2-yl 2-(2-benzylsulfanylpropanoylamino)acetate

C15H21NO3S — CID 71879043

IUPACpropan-2-yl 2-(2-benzylsulfanylpropanoylamino)acetate
SMILESCC(C)OC(=O)CNC(=O)C(C)SCc1ccccc1
InChIInChI=1S/C15H21NO3S/c1-11(2)19-14(17)9-16-15(18)12(3)20-10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,16,18)
InChIKeyWMPDDQDNXDAVDH-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.38
Rot. Bonds7

About propan-2-yl 2-(2-benzylsulfanylpropanoylamino)acetate

propan-2-yl 2-(2-benzylsulfanylpropanoylamino)acetate (PubChem CID 71879043) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is propan-2-yl 2-(2-benzylsulfanylpropanoylamino)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-benzylsulfanylpropanoylamino)acetate
PubChem CID71879043
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Namepropan-2-yl 2-(2-benzylsulfanylpropanoylamino)acetate
SMILESCC(C)OC(=O)CNC(=O)C(C)SCc1ccccc1
InChIInChI=1S/C15H21NO3S/c1-11(2)19-14(17)9-16-15(18)12(3)20-10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,16,18)
InChIKeyWMPDDQDNXDAVDH-UHFFFAOYSA-N
XLogP2.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-benzylsulfanylpropanehydrazide
CID 28840047
(2R)-2-benzylsulfanyl-N-[2-[(S)-phenylsulfinyl]ethyl]propanamide
CID 95618501
3-(2-benzylsulfanylpropanoylamino)butanoic acid
CID 119221152
N-(3-amino-2-methylpropyl)-2-benzylsulfanylpropanamide
CID 119995886
N-(2-amino-2-ethylbutyl)-2-benzylsulfanylpropanamide;hydrochloride
CID 119640354
2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid
CID 119233768
2-benzylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide
CID 78897441
(2R)-2-benzylsulfanyl-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 51929540
2-benzylsulfanyl-N-(methylcarbamoyl)propanamide
CID 16527785
2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 2898433
(2S)-2-benzylsulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 676358
(2S)-2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 958330

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2-benzylsulfanylpropanoylamino)acetate?
The IUPAC name of propan-2-yl 2-(2-benzylsulfanylpropanoylamino)acetate (CID 71879043) is propan-2-yl 2-(2-benzylsulfanylpropanoylamino)acetate.
What is the SMILES notation for propan-2-yl 2-(2-benzylsulfanylpropanoylamino)acetate?
The canonical SMILES for propan-2-yl 2-(2-benzylsulfanylpropanoylamino)acetate is CC(C)OC(=O)CNC(=O)C(C)SCc1ccccc1.
What is the InChIKey of propan-2-yl 2-(2-benzylsulfanylpropanoylamino)acetate?
The InChIKey is WMPDDQDNXDAVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11(2)19-14(17)9-16-15(18)12(3)20-10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,16,18).
What are the key properties of propan-2-yl 2-(2-benzylsulfanylpropanoylamino)acetate?
propan-2-yl 2-(2-benzylsulfanylpropanoylamino)acetate has a molecular weight of 295.40 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2-benzylsulfanylpropanoylamino)acetate is sourced from PubChem (CID 71879043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).