(2S)-2-[2-ethylhexanoyl(methyl)amino]pent-4-enoic acid

C14H25NO3 — CID 59423801

IUPAC(2S)-2-[2-ethylhexanoyl(methyl)amino]pent-4-enoic acid
SMILESC=CC[C@@H](C(=O)O)N(C)C(=O)C(CC)CCCC
InChIInChI=1S/C14H25NO3/c1-5-8-10-11(7-3)13(16)15(4)12(9-6-2)14(17)18/h6,11-12H,2,5,7-10H2,1,3-4H3,(H,17,18)/t11?,12-/m0/s1
InChIKeyXULRBSZVNADSSA-KIYNQFGBSA-N
MW255.36 g/mol
LogP2.69
Rot. Bonds9

About (2S)-2-[2-ethylhexanoyl(methyl)amino]pent-4-enoic acid

(2S)-2-[2-ethylhexanoyl(methyl)amino]pent-4-enoic acid (PubChem CID 59423801) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is (2S)-2-[2-ethylhexanoyl(methyl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-[2-ethylhexanoyl(methyl)amino]pent-4-enoic acid
PubChem CID59423801
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name(2S)-2-[2-ethylhexanoyl(methyl)amino]pent-4-enoic acid
SMILESC=CC[C@@H](C(=O)O)N(C)C(=O)C(CC)CCCC
InChIInChI=1S/C14H25NO3/c1-5-8-10-11(7-3)13(16)15(4)12(9-6-2)14(17)18/h6,11-12H,2,5,7-10H2,1,3-4H3,(H,17,18)/t11?,12-/m0/s1
InChIKeyXULRBSZVNADSSA-KIYNQFGBSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethenyl-2-ethyl-N-methylhexanamide
CID 87457733
2-ethyl-N,N-dimethylhexanamide
CID 3019000
N,N-diethyl-2-prop-2-enylhexanamide
CID 10680018
2-prop-2-enyloctadecanoic acid
CID 54468209
2-[[(2S)-2-aminohexanoyl]-methylamino]butanoic acid
CID 107145294
3-[2-ethylhexanoyl(methyl)amino]-2-methylpropanoic acid
CID 55007969
(2S)-2-[butyl(formyl)amino]pent-4-enoic acid
CID 143411974
2-ethylhexanoic acid;palladium(2+)
CID 18629949
cobalt;bis(2-ethylhexanoic acid)
CID 85390748
2-ethylhexanoic acid;niobium
CID 87060397
bis(2-ethylhexanoic acid);manganese
CID 173402583
bis(2-ethylhexanoic acid);manganese(3+)
CID 175736722

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-ethylhexanoyl(methyl)amino]pent-4-enoic acid?
The IUPAC name of (2S)-2-[2-ethylhexanoyl(methyl)amino]pent-4-enoic acid (CID 59423801) is (2S)-2-[2-ethylhexanoyl(methyl)amino]pent-4-enoic acid.
What is the SMILES notation for (2S)-2-[2-ethylhexanoyl(methyl)amino]pent-4-enoic acid?
The canonical SMILES for (2S)-2-[2-ethylhexanoyl(methyl)amino]pent-4-enoic acid is C=CC[C@@H](C(=O)O)N(C)C(=O)C(CC)CCCC.
What is the InChIKey of (2S)-2-[2-ethylhexanoyl(methyl)amino]pent-4-enoic acid?
The InChIKey is XULRBSZVNADSSA-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H25NO3/c1-5-8-10-11(7-3)13(16)15(4)12(9-6-2)14(17)18/h6,11-12H,2,5,7-10H2,1,3-4H3,(H,17,18)/t11?,12-/m0/s1.
What are the key properties of (2S)-2-[2-ethylhexanoyl(methyl)amino]pent-4-enoic acid?
(2S)-2-[2-ethylhexanoyl(methyl)amino]pent-4-enoic acid has a molecular weight of 255.36 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-ethylhexanoyl(methyl)amino]pent-4-enoic acid is sourced from PubChem (CID 59423801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).