prop-2-enyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate

C15H26N2O5 — CID 88542666

IUPACprop-2-enyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate
SMILESC=CCOC(=O)[C@@H](NC(=O)CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C15H26N2O5/c1-7-8-21-13(19)12(10(2)3)17-11(18)9-16-14(20)22-15(4,5)6/h7,10,12H,1,8-9H2,2-6H3,(H,16,20)(H,17,18)/t12-/m0/s1
InChIKeyCHKSSMNYLBXYCL-LBPRGKRZSA-N
MW314.38 g/mol
LogP1.38
Rot. Bonds7

About prop-2-enyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate

prop-2-enyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate (PubChem CID 88542666) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is prop-2-enyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate
PubChem CID88542666
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Nameprop-2-enyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate
SMILESC=CCOC(=O)[C@@H](NC(=O)CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C15H26N2O5/c1-7-8-21-13(19)12(10(2)3)17-11(18)9-16-14(20)22-15(4,5)6/h7,10,12H,1,8-9H2,2-6H3,(H,16,20)(H,17,18)/t12-/m0/s1
InChIKeyCHKSSMNYLBXYCL-LBPRGKRZSA-N
XLogP1.38
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate?
The IUPAC name of prop-2-enyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate (CID 88542666) is prop-2-enyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate.
What is the SMILES notation for prop-2-enyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate?
The canonical SMILES for prop-2-enyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate is C=CCOC(=O)[C@@H](NC(=O)CNC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of prop-2-enyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate?
The InChIKey is CHKSSMNYLBXYCL-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H26N2O5/c1-7-8-21-13(19)12(10(2)3)17-11(18)9-16-14(20)22-15(4,5)6/h7,10,12H,1,8-9H2,2-6H3,(H,16,20)(H,17,18)/t12-/m0/s1.
What are the key properties of prop-2-enyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate?
prop-2-enyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate has a molecular weight of 314.38 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate is sourced from PubChem (CID 88542666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).