(2S)-2-aminopropanoic acid;N-octylformamide

C12H26N2O3 — CID 87695548

IUPAC(2S)-2-aminopropanoic acid;N-octylformamide
SMILESCCCCCCCCNC=O.C[C@H](N)C(=O)O
InChIInChI=1S/C9H19NO.C3H7NO2/c1-2-3-4-5-6-7-8-10-9-11;1-2(4)3(5)6/h9H,2-8H2,1H3,(H,10,11);2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyAQUPGOICGFHVRJ-WNQIDUERSA-N
MW246.35 g/mol
LogP1.51
Rot. Bonds9

About (2S)-2-aminopropanoic acid;N-octylformamide

(2S)-2-aminopropanoic acid;N-octylformamide (PubChem CID 87695548) has the molecular formula C12H26N2O3 and a molecular weight of 246.35 g/mol. Its IUPAC name is (2S)-2-aminopropanoic acid;N-octylformamide.

Molecular Properties

Compound Name(2S)-2-aminopropanoic acid;N-octylformamide
PubChem CID87695548
Molecular FormulaC12H26N2O3
Molecular Weight246.35 g/mol
Exact Mass246.19
IUPAC Name(2S)-2-aminopropanoic acid;N-octylformamide
SMILESCCCCCCCCNC=O.C[C@H](N)C(=O)O
InChIInChI=1S/C9H19NO.C3H7NO2/c1-2-3-4-5-6-7-8-10-9-11;1-2(4)3(5)6/h9H,2-8H2,1H3,(H,10,11);2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyAQUPGOICGFHVRJ-WNQIDUERSA-N
XLogP1.51
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-aminopropanoic acid;N-pentylpentan-1-amine
CID 174916137
N-tetracosylformamide
CID 54077607
N-pentacosylformamide
CID 88723962
(2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide
CID 87995188
ethane;N-pentylformamide
CID 145350301
N-(5-heptyltridecyl)formamide
CID 166649045
(2S)-2-aminopropanoic acid;decanoic acid
CID 89052337
2-amino-3-(dodecylamino)butanoic acid
CID 19010239
tris(2-aminoethanol);2-(dodecylamino)propanoic acid
CID 173055102
2-(dodecylamino)propanoic acid;hydrazine
CID 174949579
N-(6-formamidohexyl)-2-methylbutanamide
CID 143259123
(2S,3S)-3-amino-2-hydroxy-N-octylbutanamide
CID 141156692

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopropanoic acid;N-octylformamide?
The IUPAC name of (2S)-2-aminopropanoic acid;N-octylformamide (CID 87695548) is (2S)-2-aminopropanoic acid;N-octylformamide.
What is the SMILES notation for (2S)-2-aminopropanoic acid;N-octylformamide?
The canonical SMILES for (2S)-2-aminopropanoic acid;N-octylformamide is CCCCCCCCNC=O.C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-aminopropanoic acid;N-octylformamide?
The InChIKey is AQUPGOICGFHVRJ-WNQIDUERSA-N. The full InChI is InChI=1S/C9H19NO.C3H7NO2/c1-2-3-4-5-6-7-8-10-9-11;1-2(4)3(5)6/h9H,2-8H2,1H3,(H,10,11);2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1.
What are the key properties of (2S)-2-aminopropanoic acid;N-octylformamide?
(2S)-2-aminopropanoic acid;N-octylformamide has a molecular weight of 246.35 g/mol, XLogP of 1.51, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopropanoic acid;N-octylformamide is sourced from PubChem (CID 87695548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).