2-[[4-(2-aminoethyl)-5,5-dimethylhexanoyl]amino]-3-methoxypropanoic acid

C14H28N2O4 — CID 81078363

IUPAC2-[[4-(2-aminoethyl)-5,5-dimethylhexanoyl]amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)CCC(CCN)C(C)(C)C)C(=O)O
InChIInChI=1S/C14H28N2O4/c1-14(2,3)10(7-8-15)5-6-12(17)16-11(9-20-4)13(18)19/h10-11H,5-9,15H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyDUKHSBIKHCTSFF-UHFFFAOYSA-N
MW288.39 g/mol
LogP0.99
Rot. Bonds9

About 2-[[4-(2-aminoethyl)-5,5-dimethylhexanoyl]amino]-3-methoxypropanoic acid

2-[[4-(2-aminoethyl)-5,5-dimethylhexanoyl]amino]-3-methoxypropanoic acid (PubChem CID 81078363) has the molecular formula C14H28N2O4 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-[[4-(2-aminoethyl)-5,5-dimethylhexanoyl]amino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[[4-(2-aminoethyl)-5,5-dimethylhexanoyl]amino]-3-methoxypropanoic acid
PubChem CID81078363
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name2-[[4-(2-aminoethyl)-5,5-dimethylhexanoyl]amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)CCC(CCN)C(C)(C)C)C(=O)O
InChIInChI=1S/C14H28N2O4/c1-14(2,3)10(7-8-15)5-6-12(17)16-11(9-20-4)13(18)19/h10-11H,5-9,15H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyDUKHSBIKHCTSFF-UHFFFAOYSA-N
XLogP0.99
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-aminoethyl)-N-(1-hydroxy-3-methoxypropan-2-yl)-5,5-dimethylhexanamide
CID 106188734
4-(2-aminoethyl)-N-(2-methoxyethoxy)-5,5-dimethylhexanamide
CID 82722451
4-(2-aminoethyl)-N-(3-hydroxy-4-methoxybutyl)-5,5-dimethylhexanamide
CID 106247393
4-(2-aminoethyl)-N-(4-hydroxybutan-2-yl)-5,5-dimethylhexanamide
CID 83177791
3-(methoxymethyl)-4,4-dimethylpentan-1-amine
CID 115012519
2-(3-ethoxypropanoylamino)-3-methoxypropanoic acid
CID 81076376
3-methoxy-2-(3-methylsulfanylpropanoylamino)propanoic acid
CID 81080047
3-methoxy-2-(octanoylamino)propanoic acid
CID 81077297
2-[(2-tert-butylsulfanylacetyl)amino]-3-methoxypropanoic acid
CID 81076644
2-(7-aminoheptanoylamino)-4-methoxybutanoic acid
CID 62478125
4-(2-aminoethyl)-5,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]hexanamide
CID 106282590
4-(2-aminoethyl)-N-hex-1-yn-3-yl-5,5-dimethylhexanamide
CID 106230575

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-aminoethyl)-5,5-dimethylhexanoyl]amino]-3-methoxypropanoic acid?
The IUPAC name of 2-[[4-(2-aminoethyl)-5,5-dimethylhexanoyl]amino]-3-methoxypropanoic acid (CID 81078363) is 2-[[4-(2-aminoethyl)-5,5-dimethylhexanoyl]amino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[[4-(2-aminoethyl)-5,5-dimethylhexanoyl]amino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[[4-(2-aminoethyl)-5,5-dimethylhexanoyl]amino]-3-methoxypropanoic acid is COCC(NC(=O)CCC(CCN)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[4-(2-aminoethyl)-5,5-dimethylhexanoyl]amino]-3-methoxypropanoic acid?
The InChIKey is DUKHSBIKHCTSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O4/c1-14(2,3)10(7-8-15)5-6-12(17)16-11(9-20-4)13(18)19/h10-11H,5-9,15H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[4-(2-aminoethyl)-5,5-dimethylhexanoyl]amino]-3-methoxypropanoic acid?
2-[[4-(2-aminoethyl)-5,5-dimethylhexanoyl]amino]-3-methoxypropanoic acid has a molecular weight of 288.39 g/mol, XLogP of 0.99, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-aminoethyl)-5,5-dimethylhexanoyl]amino]-3-methoxypropanoic acid is sourced from PubChem (CID 81078363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).