3-[amino-(trimethylazaniumyl)methyl]-4-(heptylamino)-4-oxobutanoate

C15H31N3O3 — CID 87453786

IUPAC3-[amino-(trimethylazaniumyl)methyl]-4-(heptylamino)-4-oxobutanoate
SMILESCCCCCCCNC(=O)C(CC(=O)[O-])C(N)[N+](C)(C)C
InChIInChI=1S/C15H31N3O3/c1-5-6-7-8-9-10-17-15(21)12(11-13(19)20)14(16)18(2,3)4/h12,14H,5-11,16H2,1-4H3,(H-,17,19,20,21)
InChIKeyPXHXJVUQUVXJGU-UHFFFAOYSA-N
MW301.43 g/mol
LogP-0.18
Rot. Bonds11

About 3-[amino-(trimethylazaniumyl)methyl]-4-(heptylamino)-4-oxobutanoate

3-[amino-(trimethylazaniumyl)methyl]-4-(heptylamino)-4-oxobutanoate (PubChem CID 87453786) has the molecular formula C15H31N3O3 and a molecular weight of 301.43 g/mol. Its IUPAC name is 3-[amino-(trimethylazaniumyl)methyl]-4-(heptylamino)-4-oxobutanoate.

Molecular Properties

Compound Name3-[amino-(trimethylazaniumyl)methyl]-4-(heptylamino)-4-oxobutanoate
PubChem CID87453786
Molecular FormulaC15H31N3O3
Molecular Weight301.43 g/mol
Exact Mass301.24
IUPAC Name3-[amino-(trimethylazaniumyl)methyl]-4-(heptylamino)-4-oxobutanoate
SMILESCCCCCCCNC(=O)C(CC(=O)[O-])C(N)[N+](C)(C)C
InChIInChI=1S/C15H31N3O3/c1-5-6-7-8-9-10-17-15(21)12(11-13(19)20)14(16)18(2,3)4/h12,14H,5-11,16H2,1-4H3,(H-,17,19,20,21)
InChIKeyPXHXJVUQUVXJGU-UHFFFAOYSA-N
XLogP-0.18
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-hexylhexanamide
CID 60852762
(2S)-2-amino-N-dodecylhexanamide;hydrochloride
CID 135364190
(2R)-2-amino-N-tetradecylbutanamide
CID 158842614
(3R)-3-(nonylcarbamoylamino)-4-(trimethylazaniumyl)butanoate
CID 11012931
(3S)-3-amino-4-(dodecylamino)-4-oxobutanoic acid
CID 87318913
(3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid
CID 87319026
(3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid
CID 87588686
(2S,3S)-3-amino-2-hydroxy-N-octylbutanamide
CID 141156692
2,3-diamino-N-octadecylpropanamide
CID 158457421
(2R)-2-amino-3-hydroxy-N-octylpropanamide
CID 82675053
N,N'-diheptyloxamide
CID 3417538
2-amino-3-hydroxy-N-octylbutanamide
CID 90110768

Frequently Asked Questions

What is the IUPAC name of 3-[amino-(trimethylazaniumyl)methyl]-4-(heptylamino)-4-oxobutanoate?
The IUPAC name of 3-[amino-(trimethylazaniumyl)methyl]-4-(heptylamino)-4-oxobutanoate (CID 87453786) is 3-[amino-(trimethylazaniumyl)methyl]-4-(heptylamino)-4-oxobutanoate.
What is the SMILES notation for 3-[amino-(trimethylazaniumyl)methyl]-4-(heptylamino)-4-oxobutanoate?
The canonical SMILES for 3-[amino-(trimethylazaniumyl)methyl]-4-(heptylamino)-4-oxobutanoate is CCCCCCCNC(=O)C(CC(=O)[O-])C(N)[N+](C)(C)C.
What is the InChIKey of 3-[amino-(trimethylazaniumyl)methyl]-4-(heptylamino)-4-oxobutanoate?
The InChIKey is PXHXJVUQUVXJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O3/c1-5-6-7-8-9-10-17-15(21)12(11-13(19)20)14(16)18(2,3)4/h12,14H,5-11,16H2,1-4H3,(H-,17,19,20,21).
What are the key properties of 3-[amino-(trimethylazaniumyl)methyl]-4-(heptylamino)-4-oxobutanoate?
3-[amino-(trimethylazaniumyl)methyl]-4-(heptylamino)-4-oxobutanoate has a molecular weight of 301.43 g/mol, XLogP of -0.18, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(trimethylazaniumyl)methyl]-4-(heptylamino)-4-oxobutanoate is sourced from PubChem (CID 87453786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).