[(3S)-1-methylsulfanyl-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate

C21H23NO5S — CID 15381211

IUPAC[(3S)-1-methylsulfanyl-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
SMILESCSC(OC(C)=O)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO5S/c1-15(23)27-20(28-2)19(24)18(13-16-9-5-3-6-10-16)22-21(25)26-14-17-11-7-4-8-12-17/h3-12,18,20H,13-14H2,1-2H3,(H,22,25)/t18-,20?/m0/s1
InChIKeyPCKTXESMECKISC-LROBGIAVSA-N
MW401.48 g/mol
LogP3.35
Rot. Bonds9

About [(3S)-1-methylsulfanyl-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate

[(3S)-1-methylsulfanyl-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate (PubChem CID 15381211) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is [(3S)-1-methylsulfanyl-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate.

Molecular Properties

Compound Name[(3S)-1-methylsulfanyl-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
PubChem CID15381211
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name[(3S)-1-methylsulfanyl-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
SMILESCSC(OC(C)=O)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO5S/c1-15(23)27-20(28-2)19(24)18(13-16-9-5-3-6-10-16)22-21(25)26-14-17-11-7-4-8-12-17/h3-12,18,20H,13-14H2,1-2H3,(H,22,25)/t18-,20?/m0/s1
InChIKeyPCKTXESMECKISC-LROBGIAVSA-N
XLogP3.35
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
benzyl 2-acetyloxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 11123993
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 139854749
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824
sodium (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 23678665
benzyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 92960158
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate
CID 70447472

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methylsulfanyl-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate?
The IUPAC name of [(3S)-1-methylsulfanyl-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate (CID 15381211) is [(3S)-1-methylsulfanyl-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate.
What is the SMILES notation for [(3S)-1-methylsulfanyl-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate?
The canonical SMILES for [(3S)-1-methylsulfanyl-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate is CSC(OC(C)=O)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of [(3S)-1-methylsulfanyl-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate?
The InChIKey is PCKTXESMECKISC-LROBGIAVSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-15(23)27-20(28-2)19(24)18(13-16-9-5-3-6-10-16)22-21(25)26-14-17-11-7-4-8-12-17/h3-12,18,20H,13-14H2,1-2H3,(H,22,25)/t18-,20?/m0/s1.
What are the key properties of [(3S)-1-methylsulfanyl-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate?
[(3S)-1-methylsulfanyl-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate has a molecular weight of 401.48 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methylsulfanyl-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate is sourced from PubChem (CID 15381211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).