S-benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanethioate

C24H30N2O4S — CID 164673734

IUPACS-benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanethioate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)SCc1ccccc1
InChIInChI=1S/C24H30N2O4S/c1-17(25-23(29)30-24(2,3)4)21(27)26-20(15-18-11-7-5-8-12-18)22(28)31-16-19-13-9-6-10-14-19/h5-14,17,20H,15-16H2,1-4H3,(H,25,29)(H,26,27)/t17-,20-/m0/s1
InChIKeyHHUAJPIVBLIOQK-PXNSSMCTSA-N
MW442.58 g/mol
LogP4.09
Rot. Bonds8

About S-benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanethioate

S-benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanethioate (PubChem CID 164673734) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is S-benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanethioate.

Molecular Properties

Compound NameS-benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanethioate
PubChem CID164673734
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC NameS-benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanethioate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)SCc1ccccc1
InChIInChI=1S/C24H30N2O4S/c1-17(25-23(29)30-24(2,3)4)21(27)26-20(15-18-11-7-5-8-12-18)22(28)31-16-19-13-9-6-10-14-19/h5-14,17,20H,15-16H2,1-4H3,(H,25,29)(H,26,27)/t17-,20-/m0/s1
InChIKeyHHUAJPIVBLIOQK-PXNSSMCTSA-N
XLogP4.09
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanethioate 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

S-benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pentanethioate
CID 134824638
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid
CID 54198751
S-benzyl 2-amino-3-phenylpropanethioate;S-benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;phenylmethanethiol
CID 158233400
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102407295
tert-butyl N-[(2R)-1-[[(2S,3S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 129441312
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
benzyl N-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 73319686
tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 101227384
tert-butyl N-[(2R)-1-[[(2R)-1-[3-[acetyl-[3-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propyl]amino]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 129152013

Frequently Asked Questions

What is the IUPAC name of S-benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanethioate?
The IUPAC name of S-benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanethioate (CID 164673734) is S-benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanethioate.
What is the SMILES notation for S-benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanethioate?
The canonical SMILES for S-benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanethioate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)SCc1ccccc1.
What is the InChIKey of S-benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanethioate?
The InChIKey is HHUAJPIVBLIOQK-PXNSSMCTSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-17(25-23(29)30-24(2,3)4)21(27)26-20(15-18-11-7-5-8-12-18)22(28)31-16-19-13-9-6-10-14-19/h5-14,17,20H,15-16H2,1-4H3,(H,25,29)(H,26,27)/t17-,20-/m0/s1.
What are the key properties of S-benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanethioate?
S-benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanethioate has a molecular weight of 442.58 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanethioate is sourced from PubChem (CID 164673734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).