methyl (2S)-6-acetamido-2-[(2-methyl-3-oxoprop-1-enyl)amino]hexanoate

C13H22N2O4 — CID 131859283

IUPACmethyl (2S)-6-acetamido-2-[(2-methyl-3-oxoprop-1-enyl)amino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(C)=O)NC=C(C)C=O
InChIInChI=1S/C13H22N2O4/c1-10(9-16)8-15-12(13(18)19-3)6-4-5-7-14-11(2)17/h8-9,12,15H,4-7H2,1-3H3,(H,14,17)/t12-/m0/s1
InChIKeyHNSJRSRXRZRZRZ-LBPRGKRZSA-N
MW270.33 g/mol
LogP0.53
Rot. Bonds9

About methyl (2S)-6-acetamido-2-[(2-methyl-3-oxoprop-1-enyl)amino]hexanoate

methyl (2S)-6-acetamido-2-[(2-methyl-3-oxoprop-1-enyl)amino]hexanoate (PubChem CID 131859283) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl (2S)-6-acetamido-2-[(2-methyl-3-oxoprop-1-enyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-acetamido-2-[(2-methyl-3-oxoprop-1-enyl)amino]hexanoate
PubChem CID131859283
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Namemethyl (2S)-6-acetamido-2-[(2-methyl-3-oxoprop-1-enyl)amino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(C)=O)NC=C(C)C=O
InChIInChI=1S/C13H22N2O4/c1-10(9-16)8-15-12(13(18)19-3)6-4-5-7-14-11(2)17/h8-9,12,15H,4-7H2,1-3H3,(H,14,17)/t12-/m0/s1
InChIKeyHNSJRSRXRZRZRZ-LBPRGKRZSA-N
XLogP0.53
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-acetamido-2-[(2-methyl-3-oxoprop-1-enyl)amino]hexanoate?
The IUPAC name of methyl (2S)-6-acetamido-2-[(2-methyl-3-oxoprop-1-enyl)amino]hexanoate (CID 131859283) is methyl (2S)-6-acetamido-2-[(2-methyl-3-oxoprop-1-enyl)amino]hexanoate.
What is the SMILES notation for methyl (2S)-6-acetamido-2-[(2-methyl-3-oxoprop-1-enyl)amino]hexanoate?
The canonical SMILES for methyl (2S)-6-acetamido-2-[(2-methyl-3-oxoprop-1-enyl)amino]hexanoate is COC(=O)[C@H](CCCCNC(C)=O)NC=C(C)C=O.
What is the InChIKey of methyl (2S)-6-acetamido-2-[(2-methyl-3-oxoprop-1-enyl)amino]hexanoate?
The InChIKey is HNSJRSRXRZRZRZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-10(9-16)8-15-12(13(18)19-3)6-4-5-7-14-11(2)17/h8-9,12,15H,4-7H2,1-3H3,(H,14,17)/t12-/m0/s1.
What are the key properties of methyl (2S)-6-acetamido-2-[(2-methyl-3-oxoprop-1-enyl)amino]hexanoate?
methyl (2S)-6-acetamido-2-[(2-methyl-3-oxoprop-1-enyl)amino]hexanoate has a molecular weight of 270.33 g/mol, XLogP of 0.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-acetamido-2-[(2-methyl-3-oxoprop-1-enyl)amino]hexanoate is sourced from PubChem (CID 131859283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).