3-methoxy-2-methyl-2-[pentyl(propan-2-yl)amino]propanoic acid

C13H27NO3 — CID 115002602

IUPAC3-methoxy-2-methyl-2-[pentyl(propan-2-yl)amino]propanoic acid
SMILESCCCCCN(C(C)C)C(C)(COC)C(=O)O
InChIInChI=1S/C13H27NO3/c1-6-7-8-9-14(11(2)3)13(4,10-17-5)12(15)16/h11H,6-10H2,1-5H3,(H,15,16)
InChIKeyDCMDRVSBKHIVBZ-UHFFFAOYSA-N
MW245.36 g/mol
LogP2.38
Rot. Bonds9

About 3-methoxy-2-methyl-2-[pentyl(propan-2-yl)amino]propanoic acid

3-methoxy-2-methyl-2-[pentyl(propan-2-yl)amino]propanoic acid (PubChem CID 115002602) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 3-methoxy-2-methyl-2-[pentyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-methyl-2-[pentyl(propan-2-yl)amino]propanoic acid
PubChem CID115002602
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name3-methoxy-2-methyl-2-[pentyl(propan-2-yl)amino]propanoic acid
SMILESCCCCCN(C(C)C)C(C)(COC)C(=O)O
InChIInChI=1S/C13H27NO3/c1-6-7-8-9-14(11(2)3)13(4,10-17-5)12(15)16/h11H,6-10H2,1-5H3,(H,15,16)
InChIKeyDCMDRVSBKHIVBZ-UHFFFAOYSA-N
XLogP2.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 52.38
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

N-tert-butyl-N-propan-2-ylpentan-1-amine
CID 166958417
2,4-dimethyl-2-[methyl(pentyl)amino]pentanoic acid
CID 114990864
2,2-dimethyl-3-[pentyl(propan-2-yl)amino]propanoic acid
CID 62271230
methyl 2-amino-4-[pentyl(propan-2-yl)amino]butanoate
CID 63055182
2-[2,2-dimethylpropyl(methyl)amino]-3-methoxy-2-methylpropanoic acid
CID 115001724
2-methyl-4-[pentyl(propan-2-yl)amino]-2-(propylamino)pentanoic acid
CID 64710483
methyl (2S)-2-[methyl(pentyl)amino]propanoate
CID 21097433
N-decyl-N-tetradecylacetamide;hexane;methoxy(dimethyl)phosphane;propan-2-ol
CID 170646135
2-(methoxymethyl)-2-sulfanylnonadecanoic acid
CID 172685453
2-methyl-3-nonanoyloxy-2-(nonanoyloxymethyl)propanoic acid
CID 101204578
2-[butyl(methyl)amino]-2-methylbutanoic acid
CID 114988987
2-(dibutylamino)-2-methylhexanoic acid
CID 174674804

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyl-2-[pentyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 3-methoxy-2-methyl-2-[pentyl(propan-2-yl)amino]propanoic acid (CID 115002602) is 3-methoxy-2-methyl-2-[pentyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-methyl-2-[pentyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-methoxy-2-methyl-2-[pentyl(propan-2-yl)amino]propanoic acid is CCCCCN(C(C)C)C(C)(COC)C(=O)O.
What is the InChIKey of 3-methoxy-2-methyl-2-[pentyl(propan-2-yl)amino]propanoic acid?
The InChIKey is DCMDRVSBKHIVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-6-7-8-9-14(11(2)3)13(4,10-17-5)12(15)16/h11H,6-10H2,1-5H3,(H,15,16).
What are the key properties of 3-methoxy-2-methyl-2-[pentyl(propan-2-yl)amino]propanoic acid?
3-methoxy-2-methyl-2-[pentyl(propan-2-yl)amino]propanoic acid has a molecular weight of 245.36 g/mol, XLogP of 2.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyl-2-[pentyl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 115002602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).