methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate

C28H37N3O7S — CID 58877390

IUPACmethyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CSC)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H37N3O7S/c1-28(2,3)38-27(36)31-21(15-18-9-7-6-8-10-18)24(33)30-23(17-39-5)25(34)29-22(26(35)37-4)16-19-11-13-20(32)14-12-19/h6-14,21-23,32H,15-17H2,1-5H3,(H,29,34)(H,30,33)(H,31,36)/t21-,22+,23+/m1/s1
InChIKeySYABMJOASMDCNV-VJBWXMMDSA-N
MW559.69 g/mol
LogP2.58
Rot. Bonds12

About methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate

methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate (PubChem CID 58877390) has the molecular formula C28H37N3O7S and a molecular weight of 559.69 g/mol. Its IUPAC name is methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate
PubChem CID58877390
Molecular FormulaC28H37N3O7S
Molecular Weight559.69 g/mol
Exact Mass559.24
IUPAC Namemethyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CSC)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H37N3O7S/c1-28(2,3)38-27(36)31-21(15-18-9-7-6-8-10-18)24(33)30-23(17-39-5)25(34)29-22(26(35)37-4)16-19-11-13-20(32)14-12-19/h6-14,21-23,32H,15-17H2,1-5H3,(H,29,34)(H,30,33)(H,31,36)/t21-,22+,23+/m1/s1
InChIKeySYABMJOASMDCNV-VJBWXMMDSA-N
XLogP2.58
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate with MolForge

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Related Compounds

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-[[(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 3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 175129448
methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoyl]amino]-3-phenylpropanoate
CID 102311888
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-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
methylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10871564
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
(2R)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 10324753

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate (CID 58877390) is methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CSC)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate?
The InChIKey is SYABMJOASMDCNV-VJBWXMMDSA-N. The full InChI is InChI=1S/C28H37N3O7S/c1-28(2,3)38-27(36)31-21(15-18-9-7-6-8-10-18)24(33)30-23(17-39-5)25(34)29-22(26(35)37-4)16-19-11-13-20(32)14-12-19/h6-14,21-23,32H,15-17H2,1-5H3,(H,29,34)(H,30,33)(H,31,36)/t21-,22+,23+/m1/s1.
What are the key properties of methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate?
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate has a molecular weight of 559.69 g/mol, XLogP of 2.58, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate is sourced from PubChem (CID 58877390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).