methyl (2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoate

C16H29N3O6 — CID 145069213

IUPACmethyl (2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H29N3O6/c1-9(2)12(13(21)18-10(3)14(22)24-7)19-11(20)8-17-15(23)25-16(4,5)6/h9-10,12H,8H2,1-7H3,(H,17,23)(H,18,21)(H,19,20)/t10-,12-/m0/s1
InChIKeySJOOVJOVLHAXDU-JQWIXIFHSA-N
MW359.42 g/mol
LogP0.33
Rot. Bonds7

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

methyl (2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoate (PubChem CID 145069213) has the molecular formula C16H29N3O6 and a molecular weight of 359.42 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoate
PubChem CID145069213
Molecular FormulaC16H29N3O6
Molecular Weight359.42 g/mol
Exact Mass359.21
IUPAC Namemethyl (2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H29N3O6/c1-9(2)12(13(21)18-10(3)14(22)24-7)19-11(20)8-17-15(23)25-16(4,5)6/h9-10,12H,8H2,1-7H3,(H,17,23)(H,18,21)(H,19,20)/t10-,12-/m0/s1
InChIKeySJOOVJOVLHAXDU-JQWIXIFHSA-N
XLogP0.33
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoate (CID 145069213) is methyl (2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoate?
The InChIKey is SJOOVJOVLHAXDU-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H29N3O6/c1-9(2)12(13(21)18-10(3)14(22)24-7)19-11(20)8-17-15(23)25-16(4,5)6/h9-10,12H,8H2,1-7H3,(H,17,23)(H,18,21)(H,19,20)/t10-,12-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoate has a molecular weight of 359.42 g/mol, XLogP of 0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoate is sourced from PubChem (CID 145069213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).