ethane;2-[methyl(propyl)amino]-3-propoxypropanoic acid

C12H27NO3 — CID 163400180

IUPACethane;2-[methyl(propyl)amino]-3-propoxypropanoic acid
SMILESCC.CCCOCC(C(=O)O)N(C)CCC
InChIInChI=1S/C10H21NO3.C2H6/c1-4-6-11(3)9(10(12)13)8-14-7-5-2;1-2/h9H,4-8H2,1-3H3,(H,12,13);1-2H3
InChIKeyGBCLLNSPUARXCZ-UHFFFAOYSA-N
MW233.35 g/mol
LogP2.23
Rot. Bonds8

About ethane;2-[methyl(propyl)amino]-3-propoxypropanoic acid

ethane;2-[methyl(propyl)amino]-3-propoxypropanoic acid (PubChem CID 163400180) has the molecular formula C12H27NO3 and a molecular weight of 233.35 g/mol. Its IUPAC name is ethane;2-[methyl(propyl)amino]-3-propoxypropanoic acid.

Molecular Properties

Compound Nameethane;2-[methyl(propyl)amino]-3-propoxypropanoic acid
PubChem CID163400180
Molecular FormulaC12H27NO3
Molecular Weight233.35 g/mol
Exact Mass233.20
IUPAC Nameethane;2-[methyl(propyl)amino]-3-propoxypropanoic acid
SMILESCC.CCCOCC(C(=O)O)N(C)CCC
InChIInChI=1S/C10H21NO3.C2H6/c1-4-6-11(3)9(10(12)13)8-14-7-5-2;1-2/h9H,4-8H2,1-3H3,(H,12,13);1-2H3
InChIKeyGBCLLNSPUARXCZ-UHFFFAOYSA-N
XLogP2.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-2-(dimethylamino)propanoic acid
CID 171646821
2-[methyl-(2-propoxyacetyl)amino]butanoic acid
CID 107937887
(2S)-6-amino-2-[methyl(propyl)amino]hexanoic acid
CID 150390621
3-ethoxy-2-[methyl(2-methylpropyl)amino]propanoic acid
CID 163401072
(2S)-2-(methylamino)-3-propoxypropanoic acid
CID 142490785
2-[2-aminoethyl(methyl)amino]butanoic acid
CID 63654075
2-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-methoxypropanoic acid
CID 103224662
2-ethoxy-3-propoxypropanoic acid
CID 63074501
2-[methyl(propyl)amino]butanamide
CID 62900463
2-(dipropylamino)-4-methoxybutanoic acid
CID 79694443
2-[dodecyl(methyl)amino]icosanoic acid
CID 139370856
propanoic acid;1-propoxypropan-2-ol
CID 87505048

Frequently Asked Questions

What is the IUPAC name of ethane;2-[methyl(propyl)amino]-3-propoxypropanoic acid?
The IUPAC name of ethane;2-[methyl(propyl)amino]-3-propoxypropanoic acid (CID 163400180) is ethane;2-[methyl(propyl)amino]-3-propoxypropanoic acid.
What is the SMILES notation for ethane;2-[methyl(propyl)amino]-3-propoxypropanoic acid?
The canonical SMILES for ethane;2-[methyl(propyl)amino]-3-propoxypropanoic acid is CC.CCCOCC(C(=O)O)N(C)CCC.
What is the InChIKey of ethane;2-[methyl(propyl)amino]-3-propoxypropanoic acid?
The InChIKey is GBCLLNSPUARXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3.C2H6/c1-4-6-11(3)9(10(12)13)8-14-7-5-2;1-2/h9H,4-8H2,1-3H3,(H,12,13);1-2H3.
What are the key properties of ethane;2-[methyl(propyl)amino]-3-propoxypropanoic acid?
ethane;2-[methyl(propyl)amino]-3-propoxypropanoic acid has a molecular weight of 233.35 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[methyl(propyl)amino]-3-propoxypropanoic acid is sourced from PubChem (CID 163400180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).