methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoate

C15H26N2O5 — CID 11427011

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoate
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C15H26N2O5/c1-6-12(18)16-10-8-7-9-11(13(19)21-5)17-14(20)22-15(2,3)4/h6,11H,1,7-10H2,2-5H3,(H,16,18)(H,17,20)/t11-/m0/s1
InChIKeyNYPYSGUNRDZNSE-NSHDSACASA-N
MW314.38 g/mol
LogP1.53
Rot. Bonds8

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoate (PubChem CID 11427011) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoate
PubChem CID11427011
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoate
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C15H26N2O5/c1-6-12(18)16-10-8-7-9-11(13(19)21-5)17-14(20)22-15(2,3)4/h6,11H,1,7-10H2,2-5H3,(H,16,18)(H,17,20)/t11-/m0/s1
InChIKeyNYPYSGUNRDZNSE-NSHDSACASA-N
XLogP1.53
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoate (CID 11427011) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoate is C=CC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoate?
The InChIKey is NYPYSGUNRDZNSE-NSHDSACASA-N. The full InChI is InChI=1S/C15H26N2O5/c1-6-12(18)16-10-8-7-9-11(13(19)21-5)17-14(20)22-15(2,3)4/h6,11H,1,7-10H2,2-5H3,(H,16,18)(H,17,20)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoate has a molecular weight of 314.38 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoate is sourced from PubChem (CID 11427011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).