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

C16H29N3O6 — CID 101241633

IUPACmethyl 3-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O6/c1-10(18-14(23)25-15(2,3)4)12(21)19-16(5,6)13(22)17-9-8-11(20)24-7/h10H,8-9H2,1-7H3,(H,17,22)(H,18,23)(H,19,21)/t10-/m0/s1
InChIKeyNMGSNFCRLWIEST-JTQLQIEISA-N
MW359.42 g/mol
LogP0.47
Rot. Bonds7

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

methyl 3-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate (PubChem CID 101241633) has the molecular formula C16H29N3O6 and a molecular weight of 359.42 g/mol. Its IUPAC name is methyl 3-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate
PubChem CID101241633
Molecular FormulaC16H29N3O6
Molecular Weight359.42 g/mol
Exact Mass359.21
IUPAC Namemethyl 3-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O6/c1-10(18-14(23)25-15(2,3)4)12(21)19-16(5,6)13(22)17-9-8-11(20)24-7/h10H,8-9H2,1-7H3,(H,17,22)(H,18,23)(H,19,21)/t10-/m0/s1
InChIKeyNMGSNFCRLWIEST-JTQLQIEISA-N
XLogP0.47
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 ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate (CID 101241633) is methyl 3-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate is COC(=O)CCNC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is NMGSNFCRLWIEST-JTQLQIEISA-N. The full InChI is InChI=1S/C16H29N3O6/c1-10(18-14(23)25-15(2,3)4)12(21)19-16(5,6)13(22)17-9-8-11(20)24-7/h10H,8-9H2,1-7H3,(H,17,22)(H,18,23)(H,19,21)/t10-/m0/s1.
What are the key properties of methyl 3-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate?
methyl 3-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 359.42 g/mol, XLogP of 0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 101241633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).