methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoyl]amino]-3-phenylpropanoate

C24H30N2O5S — CID 102311888

IUPACmethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H30N2O5S/c1-24(2,3)31-23(29)26-20(16-32-18-13-9-6-10-14-18)21(27)25-19(22(28)30-4)15-17-11-7-5-8-12-17/h5-14,19-20H,15-16H2,1-4H3,(H,25,27)(H,26,29)/t19-,20-/m0/s1
InChIKeySNNDBUSGYVTMRL-PMACEKPBSA-N
MW458.58 g/mol
LogP3.57
Rot. Bonds9

About methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 102311888) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoyl]amino]-3-phenylpropanoate
PubChem CID102311888
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Namemethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H30N2O5S/c1-24(2,3)31-23(29)26-20(16-32-18-13-9-6-10-14-18)21(27)25-19(22(28)30-4)15-17-11-7-5-8-12-17/h5-14,19-20H,15-16H2,1-4H3,(H,25,27)(H,26,29)/t19-,20-/m0/s1
InChIKeySNNDBUSGYVTMRL-PMACEKPBSA-N
XLogP3.57
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoyl]amino]-3-phenylpropanoate 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

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate
CID 58877390
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoyl]amino]-3-phenylpropanoate
CID 87055157
methyl (2S)-3-[4-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102353893
methyl (2S)-2-[[(2S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoate
CID 138478582
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoyl]amino]-3-phenylpropanoate (CID 102311888) is methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoyl]amino]-3-phenylpropanoate?
The InChIKey is SNNDBUSGYVTMRL-PMACEKPBSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-24(2,3)31-23(29)26-20(16-32-18-13-9-6-10-14-18)21(27)25-19(22(28)30-4)15-17-11-7-5-8-12-17/h5-14,19-20H,15-16H2,1-4H3,(H,25,27)(H,26,29)/t19-,20-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 458.58 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 102311888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).