3-[2-(1-propanoyloxybutoxycarbonylamino)ethyl]hexanoic acid

C16H29NO6 — CID 143018575

IUPAC3-[2-(1-propanoyloxybutoxycarbonylamino)ethyl]hexanoic acid
SMILESCCCC(CCNC(=O)OC(CCC)OC(=O)CC)CC(=O)O
InChIInChI=1S/C16H29NO6/c1-4-7-12(11-13(18)19)9-10-17-16(21)23-15(8-5-2)22-14(20)6-3/h12,15H,4-11H2,1-3H3,(H,17,21)(H,18,19)
InChIKeyBUYRNNJUACDFEO-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.07
Rot. Bonds12

About 3-[2-(1-propanoyloxybutoxycarbonylamino)ethyl]hexanoic acid

3-[2-(1-propanoyloxybutoxycarbonylamino)ethyl]hexanoic acid (PubChem CID 143018575) has the molecular formula C16H29NO6 and a molecular weight of 331.41 g/mol. Its IUPAC name is 3-[2-(1-propanoyloxybutoxycarbonylamino)ethyl]hexanoic acid.

Molecular Properties

Compound Name3-[2-(1-propanoyloxybutoxycarbonylamino)ethyl]hexanoic acid
PubChem CID143018575
Molecular FormulaC16H29NO6
Molecular Weight331.41 g/mol
Exact Mass331.20
IUPAC Name3-[2-(1-propanoyloxybutoxycarbonylamino)ethyl]hexanoic acid
SMILESCCCC(CCNC(=O)OC(CCC)OC(=O)CC)CC(=O)O
InChIInChI=1S/C16H29NO6/c1-4-7-12(11-13(18)19)9-10-17-16(21)23-15(8-5-2)22-14(20)6-3/h12,15H,4-11H2,1-3H3,(H,17,21)(H,18,19)
InChIKeyBUYRNNJUACDFEO-UHFFFAOYSA-N
XLogP3.07
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid
CID 53234670
acetic acid;1-[(1-benzylcyclohexyl)methylcarbamoyloxy]butyl propanoate
CID 67499498
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
CID 139358946
(3S,5R)-5-methyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]octanoic acid
CID 87295577
1-propanoyloxyoctadecyl propanoate
CID 154386000
3-[(1-acetyloxyethoxycarbonylamino)methyl]-5-methylhexanoic acid;3-[[1-(2,2-dimethylpropanoyloxy)butoxycarbonylamino]methyl]-5-methylhexanoic acid
CID 87704608
4-[2-[(2-amino-3-carboxypropanoyl)amino]ethyl]heptanoic acid
CID 64894801
sodium 4-(4-chlorophenyl)-4-(1-propanoyloxybutoxycarbonylamino)butanoate
CID 66753606
(4,4-dimethoxy-1-propanoyloxybutyl) propanoate
CID 121011755
3-tetradecyloctadecanoic acid
CID 18954670
3-(iodomethyl)hexanoic acid
CID 45358746
1-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate
CID 87175182

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-propanoyloxybutoxycarbonylamino)ethyl]hexanoic acid?
The IUPAC name of 3-[2-(1-propanoyloxybutoxycarbonylamino)ethyl]hexanoic acid (CID 143018575) is 3-[2-(1-propanoyloxybutoxycarbonylamino)ethyl]hexanoic acid.
What is the SMILES notation for 3-[2-(1-propanoyloxybutoxycarbonylamino)ethyl]hexanoic acid?
The canonical SMILES for 3-[2-(1-propanoyloxybutoxycarbonylamino)ethyl]hexanoic acid is CCCC(CCNC(=O)OC(CCC)OC(=O)CC)CC(=O)O.
What is the InChIKey of 3-[2-(1-propanoyloxybutoxycarbonylamino)ethyl]hexanoic acid?
The InChIKey is BUYRNNJUACDFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO6/c1-4-7-12(11-13(18)19)9-10-17-16(21)23-15(8-5-2)22-14(20)6-3/h12,15H,4-11H2,1-3H3,(H,17,21)(H,18,19).
What are the key properties of 3-[2-(1-propanoyloxybutoxycarbonylamino)ethyl]hexanoic acid?
3-[2-(1-propanoyloxybutoxycarbonylamino)ethyl]hexanoic acid has a molecular weight of 331.41 g/mol, XLogP of 3.07, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-propanoyloxybutoxycarbonylamino)ethyl]hexanoic acid is sourced from PubChem (CID 143018575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).