S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioate

C23H30N2O3S — CID 12041288

IUPACS-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioate
SMILESCc1ccc(SC(=O)[C@@H](NCc2ccccc2)[C@H](C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H30N2O3S/c1-16-11-13-19(14-12-16)29-21(26)20(24-15-18-9-7-6-8-10-18)17(2)25-22(27)28-23(3,4)5/h6-14,17,20,24H,15H2,1-5H3,(H,25,27)/t17-,20-/m0/s1
InChIKeyYUKYRBZTMVLQDM-PXNSSMCTSA-N
MW414.57 g/mol
LogP4.69
Rot. Bonds7

About S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioate

S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioate (PubChem CID 12041288) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioate
PubChem CID12041288
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC NameS-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioate
SMILESCc1ccc(SC(=O)[C@@H](NCc2ccccc2)[C@H](C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H30N2O3S/c1-16-11-13-19(14-12-16)29-21(26)20(24-15-18-9-7-6-8-10-18)17(2)25-22(27)28-23(3,4)5/h6-14,17,20,24H,15H2,1-5H3,(H,25,27)/t17-,20-/m0/s1
InChIKeyYUKYRBZTMVLQDM-PXNSSMCTSA-N
XLogP4.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioate with MolForge

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Related Compounds

S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 58517097
S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanethioate
CID 101207634
tert-butyl N-[(2R,3S)-3-hydroxy-4-phenylbutan-2-yl]carbamate
CID 96581873
tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate
CID 18348128
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
tert-butyl N-[3-[(4-methylphenyl)methyl]pentan-2-yl]carbamate
CID 177166633
tert-butyl N-[(1R,2S)-1-hydroxy-1-(4-methylphenyl)propan-2-yl]carbamate
CID 126713923
S-trityl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 175818021
[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]carbamic acid
CID 69442567
tert-butyl N-[(2S,3S)-3-hydroxy-6-phenylhexan-2-yl]carbamate
CID 10891701
tert-butyl N-[1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18212535
tert-butyl N-[(1R,2S)-2-(4-methylphenyl)-2-nitro-1-phenylethyl]carbamate
CID 102396655

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioate?
The IUPAC name of S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioate (CID 12041288) is S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioate.
What is the SMILES notation for S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioate?
The canonical SMILES for S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioate is Cc1ccc(SC(=O)[C@@H](NCc2ccccc2)[C@H](C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioate?
The InChIKey is YUKYRBZTMVLQDM-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-16-11-13-19(14-12-16)29-21(26)20(24-15-18-9-7-6-8-10-18)17(2)25-22(27)28-23(3,4)5/h6-14,17,20,24H,15H2,1-5H3,(H,25,27)/t17-,20-/m0/s1.
What are the key properties of S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioate?
S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioate has a molecular weight of 414.57 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioate is sourced from PubChem (CID 12041288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).