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

C16H30N2O5S — CID 132521468

IUPACmethyl (2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O5S/c1-10(2)8-11(14(20)22-6)17-13(19)12(9-24-7)18-15(21)23-16(3,4)5/h10-12H,8-9H2,1-7H3,(H,17,19)(H,18,21)/t11-,12-/m0/s1
InChIKeyXWIGJVLKRAAFFY-RYUDHWBXSA-N
MW362.49 g/mol
LogP1.95
Rot. Bonds8

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

methyl (2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]pentanoate (PubChem CID 132521468) has the molecular formula C16H30N2O5S and a molecular weight of 362.49 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]pentanoate
PubChem CID132521468
Molecular FormulaC16H30N2O5S
Molecular Weight362.49 g/mol
Exact Mass362.19
IUPAC Namemethyl (2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O5S/c1-10(2)8-11(14(20)22-6)17-13(19)12(9-24-7)18-15(21)23-16(3,4)5/h10-12H,8-9H2,1-7H3,(H,17,19)(H,18,21)/t11-,12-/m0/s1
InChIKeyXWIGJVLKRAAFFY-RYUDHWBXSA-N
XLogP1.95
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]pentanoate (CID 132521468) is methyl (2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSC)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]pentanoate?
The InChIKey is XWIGJVLKRAAFFY-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H30N2O5S/c1-10(2)8-11(14(20)22-6)17-13(19)12(9-24-7)18-15(21)23-16(3,4)5/h10-12H,8-9H2,1-7H3,(H,17,19)(H,18,21)/t11-,12-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]pentanoate has a molecular weight of 362.49 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]pentanoate is sourced from PubChem (CID 132521468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).