ethyl (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoate

C13H24N2O3 — CID 91692174

IUPACethyl (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](C)N
InChIInChI=1S/C13H24N2O3/c1-5-18-12(16)7-6-11(8-9(2)3)15-13(17)10(4)14/h6-7,9-11H,5,8,14H2,1-4H3,(H,15,17)/b7-6+/t10-,11+/m0/s1
InChIKeySYQGXONIFZPWHI-FQLSZKSXSA-N
MW256.35 g/mol
LogP0.98
Rot. Bonds7

About ethyl (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoate

ethyl (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoate (PubChem CID 91692174) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoate
PubChem CID91692174
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](C)N
InChIInChI=1S/C13H24N2O3/c1-5-18-12(16)7-6-11(8-9(2)3)15-13(17)10(4)14/h6-7,9-11H,5,8,14H2,1-4H3,(H,15,17)/b7-6+/t10-,11+/m0/s1
InChIKeySYQGXONIFZPWHI-FQLSZKSXSA-N
XLogP0.98
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate
CID 11249418
methyl (E)-4-[[(2R)-2-acetamido-4-methylpentanoyl]amino]but-2-enoate
CID 44267011
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate
CID 44386598
ethyl (E,4S)-6-methyl-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]hept-2-enoate
CID 44386658
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate
CID 44386760
(e)-Ethyl 4-(t-butoxycarbonylamino)-6-methylhept-2-enoate
CID 5365141
Ethyl (2E)-4-[(tert-butoxycarbonyl)amino]-6-methyl-2-heptenoate
CID 13713645
ethyl (E,4R)-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate
CID 71729098
ethyl (E,4S)-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate
CID 71729099
ethyl (E,4S)-4-(methoxycarbonylamino)-6-methylhept-2-enoate
CID 10977656
ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate
CID 56590979
ethyl (E,4S)-6-methyl-4-[[(E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoyl]amino]hept-2-enoate
CID 56591065

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoate (CID 91692174) is ethyl (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoate is CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](C)N.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoate?
The InChIKey is SYQGXONIFZPWHI-FQLSZKSXSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-5-18-12(16)7-6-11(8-9(2)3)15-13(17)10(4)14/h6-7,9-11H,5,8,14H2,1-4H3,(H,15,17)/b7-6+/t10-,11+/m0/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoate?
ethyl (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoate has a molecular weight of 256.35 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-methylhept-2-enoate is sourced from PubChem (CID 91692174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).