methyl (2S)-2-[[(2S)-3-benzylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate

C25H32N2O7S — CID 10625331

IUPACmethyl (2S)-2-[[(2S)-3-benzylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H32N2O7S/c1-25(2,3)34-24(30)27-21(17-35(31,32)16-19-13-9-6-10-14-19)22(28)26-20(23(29)33-4)15-18-11-7-5-8-12-18/h5-14,20-21H,15-17H2,1-4H3,(H,26,28)(H,27,30)/t20-,21+/m0/s1
InChIKeyKKFBADWUFFZDNX-LEWJYISDSA-N
MW504.61 g/mol
LogP2.40
Rot. Bonds10

About methyl (2S)-2-[[(2S)-3-benzylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-3-benzylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate (PubChem CID 10625331) has the molecular formula C25H32N2O7S and a molecular weight of 504.61 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-benzylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-3-benzylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
PubChem CID10625331
Molecular FormulaC25H32N2O7S
Molecular Weight504.61 g/mol
Exact Mass504.19
IUPAC Namemethyl (2S)-2-[[(2S)-3-benzylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H32N2O7S/c1-25(2,3)34-24(30)27-21(17-35(31,32)16-19-13-9-6-10-14-19)22(28)26-20(23(29)33-4)15-18-11-7-5-8-12-18/h5-14,20-21H,15-17H2,1-4H3,(H,26,28)(H,27,30)/t20-,21+/m0/s1
InChIKeyKKFBADWUFFZDNX-LEWJYISDSA-N
XLogP2.40
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400
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-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)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoylamino]-3-phenylpropanoate
CID 164740978
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
(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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-benzylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-3-benzylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate (CID 10625331) is methyl (2S)-2-[[(2S)-3-benzylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-3-benzylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-3-benzylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-3-benzylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate?
The InChIKey is KKFBADWUFFZDNX-LEWJYISDSA-N. The full InChI is InChI=1S/C25H32N2O7S/c1-25(2,3)34-24(30)27-21(17-35(31,32)16-19-13-9-6-10-14-19)22(28)26-20(23(29)33-4)15-18-11-7-5-8-12-18/h5-14,20-21H,15-17H2,1-4H3,(H,26,28)(H,27,30)/t20-,21+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-3-benzylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-3-benzylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate has a molecular weight of 504.61 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-3-benzylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10625331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).