2-[2-methylpropyl-[4-(oxan-4-yl)butyl]amino]acetic acid

C15H29NO3 — CID 114191542

IUPAC2-[2-methylpropyl-[4-(oxan-4-yl)butyl]amino]acetic acid
SMILESCC(C)CN(CCCCC1CCOCC1)CC(=O)O
InChIInChI=1S/C15H29NO3/c1-13(2)11-16(12-15(17)18)8-4-3-5-14-6-9-19-10-7-14/h13-14H,3-12H2,1-2H3,(H,17,18)
InChIKeyKOMFVVWTYRSCKS-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.63
Rot. Bonds9

About 2-[2-methylpropyl-[4-(oxan-4-yl)butyl]amino]acetic acid

2-[2-methylpropyl-[4-(oxan-4-yl)butyl]amino]acetic acid (PubChem CID 114191542) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is 2-[2-methylpropyl-[4-(oxan-4-yl)butyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-methylpropyl-[4-(oxan-4-yl)butyl]amino]acetic acid
PubChem CID114191542
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name2-[2-methylpropyl-[4-(oxan-4-yl)butyl]amino]acetic acid
SMILESCC(C)CN(CCCCC1CCOCC1)CC(=O)O
InChIInChI=1S/C15H29NO3/c1-13(2)11-16(12-15(17)18)8-4-3-5-14-6-9-19-10-7-14/h13-14H,3-12H2,1-2H3,(H,17,18)
InChIKeyKOMFVVWTYRSCKS-UHFFFAOYSA-N
XLogP2.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.63
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

2-[6-hydroxyhexyl(2-methylpropyl)amino]acetic acid
CID 107704554
3-[methyl-[2-(oxan-4-yl)ethyl]amino]-3-oxopropanoic acid
CID 115163624
3-[cyclopropyl-[4-(oxan-4-yl)butyl]amino]propanoic acid
CID 114191532
2-[2-methylpropyl-[2-(oxan-4-yl)propanoyl]amino]acetic acid
CID 120686043
2-[2-methylpropyl(3,3,3-trifluoropropyl)amino]acetic acid
CID 64566123
2-[ethyl(2-methylpropyl)amino]acetic acid
CID 43273893
3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoic acid
CID 115241885
3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]-4-oxobutanoic acid
CID 115181361
2-[but-3-ynyl(2-methylpropyl)amino]acetic acid
CID 63065219
4-amino-N-methyl-N-[2-(oxan-4-yl)ethyl]butanamide
CID 115155515
2-amino-3-[methyl-[2-(oxan-4-yl)ethyl]amino]-3-oxopropanoic acid
CID 115179520
4-(oxan-4-yl)butyl propanoate
CID 142409107

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl-[4-(oxan-4-yl)butyl]amino]acetic acid?
The IUPAC name of 2-[2-methylpropyl-[4-(oxan-4-yl)butyl]amino]acetic acid (CID 114191542) is 2-[2-methylpropyl-[4-(oxan-4-yl)butyl]amino]acetic acid.
What is the SMILES notation for 2-[2-methylpropyl-[4-(oxan-4-yl)butyl]amino]acetic acid?
The canonical SMILES for 2-[2-methylpropyl-[4-(oxan-4-yl)butyl]amino]acetic acid is CC(C)CN(CCCCC1CCOCC1)CC(=O)O.
What is the InChIKey of 2-[2-methylpropyl-[4-(oxan-4-yl)butyl]amino]acetic acid?
The InChIKey is KOMFVVWTYRSCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-13(2)11-16(12-15(17)18)8-4-3-5-14-6-9-19-10-7-14/h13-14H,3-12H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-methylpropyl-[4-(oxan-4-yl)butyl]amino]acetic acid?
2-[2-methylpropyl-[4-(oxan-4-yl)butyl]amino]acetic acid has a molecular weight of 271.40 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl-[4-(oxan-4-yl)butyl]amino]acetic acid is sourced from PubChem (CID 114191542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).