(2S)-3,3-dimethyl-2-[[2-[methyl(pent-4-enyl)amino]-2-oxoethyl]amino]butanoic acid

C14H26N2O3 — CID 149018278

IUPAC(2S)-3,3-dimethyl-2-[[2-[methyl(pent-4-enyl)amino]-2-oxoethyl]amino]butanoic acid
SMILESC=CCCCN(C)C(=O)CN[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C14H26N2O3/c1-6-7-8-9-16(5)11(17)10-15-12(13(18)19)14(2,3)4/h6,12,15H,1,7-10H2,2-5H3,(H,18,19)/t12-/m1/s1
InChIKeyQCYXPBSJDBVAHS-GFCCVEGCSA-N
MW270.37 g/mol
LogP1.50
Rot. Bonds8

About (2S)-3,3-dimethyl-2-[[2-[methyl(pent-4-enyl)amino]-2-oxoethyl]amino]butanoic acid

(2S)-3,3-dimethyl-2-[[2-[methyl(pent-4-enyl)amino]-2-oxoethyl]amino]butanoic acid (PubChem CID 149018278) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[[2-[methyl(pent-4-enyl)amino]-2-oxoethyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[[2-[methyl(pent-4-enyl)amino]-2-oxoethyl]amino]butanoic acid
PubChem CID149018278
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name(2S)-3,3-dimethyl-2-[[2-[methyl(pent-4-enyl)amino]-2-oxoethyl]amino]butanoic acid
SMILESC=CCCCN(C)C(=O)CN[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C14H26N2O3/c1-6-7-8-9-16(5)11(17)10-15-12(13(18)19)14(2,3)4/h6,12,15H,1,7-10H2,2-5H3,(H,18,19)/t12-/m1/s1
InChIKeyQCYXPBSJDBVAHS-GFCCVEGCSA-N
XLogP1.50
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoic acid
CID 58005101
N-methyl-N-pent-4-enylpropanamide
CID 115640317
4-amino-N,4-dimethyl-N-pent-4-enylpentanamide
CID 115740355
2-(hex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 75113125
4-[methyl(undec-10-enoyl)amino]butanoic acid
CID 10016696
tert-butyl N-methyl-N-pent-4-enylcarbamate
CID 20756745
(2R)-3,3-dimethyl-2-(pent-4-enoylamino)butanoic acid
CID 103926333
ethane;N-methyl-N-pent-4-enylacetamide
CID 143214157
2-(hept-6-enylamino)-3-methylbutanoic acid
CID 74955502
(2S)-2-amino-N,3-dimethyl-N-pent-4-enylbutanamide
CID 15511724
N-methylhex-5-en-1-amine;2,2,2-trifluoro-N-hex-5-enyl-N-methylacetamide
CID 158997171
2-amino-N-methyl-N-pent-4-enylbutanamide
CID 115734607

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[[2-[methyl(pent-4-enyl)amino]-2-oxoethyl]amino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[[2-[methyl(pent-4-enyl)amino]-2-oxoethyl]amino]butanoic acid (CID 149018278) is (2S)-3,3-dimethyl-2-[[2-[methyl(pent-4-enyl)amino]-2-oxoethyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[[2-[methyl(pent-4-enyl)amino]-2-oxoethyl]amino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[[2-[methyl(pent-4-enyl)amino]-2-oxoethyl]amino]butanoic acid is C=CCCCN(C)C(=O)CN[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-[[2-[methyl(pent-4-enyl)amino]-2-oxoethyl]amino]butanoic acid?
The InChIKey is QCYXPBSJDBVAHS-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-6-7-8-9-16(5)11(17)10-15-12(13(18)19)14(2,3)4/h6,12,15H,1,7-10H2,2-5H3,(H,18,19)/t12-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[[2-[methyl(pent-4-enyl)amino]-2-oxoethyl]amino]butanoic acid?
(2S)-3,3-dimethyl-2-[[2-[methyl(pent-4-enyl)amino]-2-oxoethyl]amino]butanoic acid has a molecular weight of 270.37 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[[2-[methyl(pent-4-enyl)amino]-2-oxoethyl]amino]butanoic acid is sourced from PubChem (CID 149018278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).