methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate

C14H26N2O5S — CID 45049922

IUPACmethyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C(CCSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O5S/c1-9(12(18)20-5)15-11(17)10(7-8-22-6)16-13(19)21-14(2,3)4/h9-10H,7-8H2,1-6H3,(H,15,17)(H,16,19)/t9-,10?/m0/s1
InChIKeyDMNVPALQHCBBCC-RGURZIINSA-N
MW334.44 g/mol
LogP1.31
Rot. Bonds7

About methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate

methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate (PubChem CID 45049922) has the molecular formula C14H26N2O5S and a molecular weight of 334.44 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate
PubChem CID45049922
Molecular FormulaC14H26N2O5S
Molecular Weight334.44 g/mol
Exact Mass334.16
IUPAC Namemethyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C(CCSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O5S/c1-9(12(18)20-5)15-11(17)10(7-8-22-6)16-13(19)21-14(2,3)4/h9-10H,7-8H2,1-6H3,(H,15,17)(H,16,19)/t9-,10?/m0/s1
InChIKeyDMNVPALQHCBBCC-RGURZIINSA-N
XLogP1.31
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate (CID 45049922) is methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)C(CCSC)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate?
The InChIKey is DMNVPALQHCBBCC-RGURZIINSA-N. The full InChI is InChI=1S/C14H26N2O5S/c1-9(12(18)20-5)15-11(17)10(7-8-22-6)16-13(19)21-14(2,3)4/h9-10H,7-8H2,1-6H3,(H,15,17)(H,16,19)/t9-,10?/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate?
methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate has a molecular weight of 334.44 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate is sourced from PubChem (CID 45049922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).