S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate

C16H23NO3S — CID 11077758

IUPACS-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate
SMILESCC(=O)SC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO3S/c1-12(18)21-11-14(10-13-8-6-5-7-9-13)17-15(19)20-16(2,3)4/h5-9,14H,10-11H2,1-4H3,(H,17,19)/t14-/m0/s1
InChIKeyFNQGVRYQUMZRGM-AWEZNQCLSA-N
MW309.43 g/mol
LogP3.40
Rot. Bonds5

About S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate

S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate (PubChem CID 11077758) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate.

Molecular Properties

Compound NameS-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate
PubChem CID11077758
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameS-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate
SMILESCC(=O)SC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO3S/c1-12(18)21-11-14(10-13-8-6-5-7-9-13)17-15(19)20-16(2,3)4/h5-9,14H,10-11H2,1-4H3,(H,17,19)/t14-/m0/s1
InChIKeyFNQGVRYQUMZRGM-AWEZNQCLSA-N
XLogP3.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 118431287
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 10015626
tert-butyl N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamate
CID 142063959
tert-butyl N-(4-oxo-1-phenylbutan-2-yl)carbamate
CID 14804348
S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate
CID 59924169
S-[2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
CID 140880775
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 142747746

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate?
The IUPAC name of S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate (CID 11077758) is S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate.
What is the SMILES notation for S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate?
The canonical SMILES for S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate is CC(=O)SC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate?
The InChIKey is FNQGVRYQUMZRGM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12(18)21-11-14(10-13-8-6-5-7-9-13)17-15(19)20-16(2,3)4/h5-9,14H,10-11H2,1-4H3,(H,17,19)/t14-/m0/s1.
What are the key properties of S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate?
S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate has a molecular weight of 309.43 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate is sourced from PubChem (CID 11077758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).