2-ethoxy-2-[ethoxy-(hexanoylamino)methyl]butanoic acid

C15H29NO5 — CID 87409012

IUPAC2-ethoxy-2-[ethoxy-(hexanoylamino)methyl]butanoic acid
SMILESCCCCCC(=O)NC(OCC)C(CC)(OCC)C(=O)O
InChIInChI=1S/C15H29NO5/c1-5-9-10-11-12(17)16-13(20-7-3)15(6-2,14(18)19)21-8-4/h13H,5-11H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyVKEMDCOQBRLJMC-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.32
Rot. Bonds12

About 2-ethoxy-2-[ethoxy-(hexanoylamino)methyl]butanoic acid

2-ethoxy-2-[ethoxy-(hexanoylamino)methyl]butanoic acid (PubChem CID 87409012) has the molecular formula C15H29NO5 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-ethoxy-2-[ethoxy-(hexanoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethoxy-2-[ethoxy-(hexanoylamino)methyl]butanoic acid
PubChem CID87409012
Molecular FormulaC15H29NO5
Molecular Weight303.40 g/mol
Exact Mass303.20
IUPAC Name2-ethoxy-2-[ethoxy-(hexanoylamino)methyl]butanoic acid
SMILESCCCCCC(=O)NC(OCC)C(CC)(OCC)C(=O)O
InChIInChI=1S/C15H29NO5/c1-5-9-10-11-12(17)16-13(20-7-3)15(6-2,14(18)19)21-8-4/h13H,5-11H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyVKEMDCOQBRLJMC-UHFFFAOYSA-N
XLogP2.32
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.32
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'}

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Related Compounds

N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]heptanamide
CID 7038293
N-(2,2,2-trichloro-1-phenoxyethyl)octanamide
CID 3118267
2-(hexanoylamino)propanoic acid
CID 2828500
N-(2,2-diethoxyethyl)hexanamide
CID 79547284
N-pentan-3-yldocosanamide
CID 123339332
(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
2-hydroxy-2-(octanoylamino)acetic acid
CID 45122268
(2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid
CID 171116750
N-(4-amino-4-hydroxyhexan-3-yl)hexadecanamide
CID 175534157
2-ethoxy-3-ethyl-2-hexylbutanedioic acid
CID 87447391
ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate
CID 172748078
tert-butyl (2R)-2-(nonanoylamino)propanoate
CID 81004296

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-[ethoxy-(hexanoylamino)methyl]butanoic acid?
The IUPAC name of 2-ethoxy-2-[ethoxy-(hexanoylamino)methyl]butanoic acid (CID 87409012) is 2-ethoxy-2-[ethoxy-(hexanoylamino)methyl]butanoic acid.
What is the SMILES notation for 2-ethoxy-2-[ethoxy-(hexanoylamino)methyl]butanoic acid?
The canonical SMILES for 2-ethoxy-2-[ethoxy-(hexanoylamino)methyl]butanoic acid is CCCCCC(=O)NC(OCC)C(CC)(OCC)C(=O)O.
What is the InChIKey of 2-ethoxy-2-[ethoxy-(hexanoylamino)methyl]butanoic acid?
The InChIKey is VKEMDCOQBRLJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO5/c1-5-9-10-11-12(17)16-13(20-7-3)15(6-2,14(18)19)21-8-4/h13H,5-11H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-ethoxy-2-[ethoxy-(hexanoylamino)methyl]butanoic acid?
2-ethoxy-2-[ethoxy-(hexanoylamino)methyl]butanoic acid has a molecular weight of 303.40 g/mol, XLogP of 2.32, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-[ethoxy-(hexanoylamino)methyl]butanoic acid is sourced from PubChem (CID 87409012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).