methyl (2S)-3-hydroxy-2-[[(2R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate

C18H33N3O7S — CID 102577363

IUPACmethyl (2S)-3-hydroxy-2-[[(2R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)[C@H](CSC)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C18H33N3O7S/c1-10(2)13(21-17(26)28-18(3,4)5)15(24)20-12(9-29-7)14(23)19-11(8-22)16(25)27-6/h10-13,22H,8-9H2,1-7H3,(H,19,23)(H,20,24)(H,21,26)/t11-,12-,13-/m0/s1
InChIKeyLXPFJUXUXLEFBF-AVGNSLFASA-N
MW435.54 g/mol
LogP0.03
Rot. Bonds10

About methyl (2S)-3-hydroxy-2-[[(2R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate

methyl (2S)-3-hydroxy-2-[[(2R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate (PubChem CID 102577363) has the molecular formula C18H33N3O7S and a molecular weight of 435.54 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[[(2R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-[[(2R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate
PubChem CID102577363
Molecular FormulaC18H33N3O7S
Molecular Weight435.54 g/mol
Exact Mass435.20
IUPAC Namemethyl (2S)-3-hydroxy-2-[[(2R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)[C@H](CSC)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C18H33N3O7S/c1-10(2)13(21-17(26)28-18(3,4)5)15(24)20-12(9-29-7)14(23)19-11(8-22)16(25)27-6/h10-13,22H,8-9H2,1-7H3,(H,19,23)(H,20,24)(H,21,26)/t11-,12-,13-/m0/s1
InChIKeyLXPFJUXUXLEFBF-AVGNSLFASA-N
XLogP0.03
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-3-hydroxy-2-[[(2R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[[(2R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-[[(2R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate (CID 102577363) is methyl (2S)-3-hydroxy-2-[[(2R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-[[(2R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-[[(2R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate is COC(=O)[C@H](CO)NC(=O)[C@H](CSC)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl (2S)-3-hydroxy-2-[[(2R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate?
The InChIKey is LXPFJUXUXLEFBF-AVGNSLFASA-N. The full InChI is InChI=1S/C18H33N3O7S/c1-10(2)13(21-17(26)28-18(3,4)5)15(24)20-12(9-29-7)14(23)19-11(8-22)16(25)27-6/h10-13,22H,8-9H2,1-7H3,(H,19,23)(H,20,24)(H,21,26)/t11-,12-,13-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-[[(2R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate?
methyl (2S)-3-hydroxy-2-[[(2R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate has a molecular weight of 435.54 g/mol, XLogP of 0.03, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-[[(2R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate is sourced from PubChem (CID 102577363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).