benzyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioyl]amino]butanoate

C26H34N2O4S — CID 10863659

IUPACbenzyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioyl]amino]butanoate
SMILESCC(C)[C@H](NC(=S)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C26H34N2O4S/c1-18(2)22(24(29)31-17-20-14-10-7-11-15-20)28-23(33)21(16-19-12-8-6-9-13-19)27-25(30)32-26(3,4)5/h6-15,18,21-22H,16-17H2,1-5H3,(H,27,30)(H,28,33)/t21-,22+/m1/s1
InChIKeyPERIFXHTSVSIOP-YADHBBJMSA-N
MW470.64 g/mol
LogP4.81
Rot. Bonds9

About benzyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioyl]amino]butanoate

benzyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioyl]amino]butanoate (PubChem CID 10863659) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is benzyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioyl]amino]butanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioyl]amino]butanoate
PubChem CID10863659
Molecular FormulaC26H34N2O4S
Molecular Weight470.64 g/mol
Exact Mass470.22
IUPAC Namebenzyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioyl]amino]butanoate
SMILESCC(C)[C@H](NC(=S)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C26H34N2O4S/c1-18(2)22(24(29)31-17-20-14-10-7-11-15-20)28-23(33)21(16-19-12-8-6-9-13-19)27-25(30)32-26(3,4)5/h6-15,18,21-22H,16-17H2,1-5H3,(H,27,30)(H,28,33)/t21-,22+/m1/s1
InChIKeyPERIFXHTSVSIOP-YADHBBJMSA-N
XLogP4.81
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
methyl 3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 577450
benzyl (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-methylbutanoate
CID 11059968
benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 10743639
benzyl (2S)-3,3-dimethyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 154718207
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 86654757
benzyl (2S)-3-[4-(2-methoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14560603
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl (2S)-4-methyl-2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoyl]amino]pentanoate
CID 11071082
(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379046

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioyl]amino]butanoate?
The IUPAC name of benzyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioyl]amino]butanoate (CID 10863659) is benzyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioyl]amino]butanoate.
What is the SMILES notation for benzyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioyl]amino]butanoate?
The canonical SMILES for benzyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioyl]amino]butanoate is CC(C)[C@H](NC(=S)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioyl]amino]butanoate?
The InChIKey is PERIFXHTSVSIOP-YADHBBJMSA-N. The full InChI is InChI=1S/C26H34N2O4S/c1-18(2)22(24(29)31-17-20-14-10-7-11-15-20)28-23(33)21(16-19-12-8-6-9-13-19)27-25(30)32-26(3,4)5/h6-15,18,21-22H,16-17H2,1-5H3,(H,27,30)(H,28,33)/t21-,22+/m1/s1.
What are the key properties of benzyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioyl]amino]butanoate?
benzyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioyl]amino]butanoate has a molecular weight of 470.64 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioyl]amino]butanoate is sourced from PubChem (CID 10863659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).