2-[[3-ethoxypropyl(ethyl)carbamoyl]amino]-4,4-difluoroheptanoic acid

C15H28F2N2O4 — CID 143041301

IUPAC2-[[3-ethoxypropyl(ethyl)carbamoyl]amino]-4,4-difluoroheptanoic acid
SMILESCCCC(F)(F)CC(NC(=O)N(CC)CCCOCC)C(=O)O
InChIInChI=1S/C15H28F2N2O4/c1-4-8-15(16,17)11-12(13(20)21)18-14(22)19(5-2)9-7-10-23-6-3/h12H,4-11H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyJPGOXHSQXOWLOK-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.72
Rot. Bonds12

About 2-[[3-ethoxypropyl(ethyl)carbamoyl]amino]-4,4-difluoroheptanoic acid

2-[[3-ethoxypropyl(ethyl)carbamoyl]amino]-4,4-difluoroheptanoic acid (PubChem CID 143041301) has the molecular formula C15H28F2N2O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 2-[[3-ethoxypropyl(ethyl)carbamoyl]amino]-4,4-difluoroheptanoic acid.

Molecular Properties

Compound Name2-[[3-ethoxypropyl(ethyl)carbamoyl]amino]-4,4-difluoroheptanoic acid
PubChem CID143041301
Molecular FormulaC15H28F2N2O4
Molecular Weight338.40 g/mol
Exact Mass338.20
IUPAC Name2-[[3-ethoxypropyl(ethyl)carbamoyl]amino]-4,4-difluoroheptanoic acid
SMILESCCCC(F)(F)CC(NC(=O)N(CC)CCCOCC)C(=O)O
InChIInChI=1S/C15H28F2N2O4/c1-4-8-15(16,17)11-12(13(20)21)18-14(22)19(5-2)9-7-10-23-6-3/h12H,4-11H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyJPGOXHSQXOWLOK-UHFFFAOYSA-N
XLogP2.72
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S)-4,4-Difluoro-2-[(perhydro-1,4-oxazepine-4-carbonyl)-amino]-pentanoic acid
CID 57535332
(2S)-4,4-difluoro-6-methyl-2-(morpholine-4-carbonylamino)heptanoic acid
CID 57535356
(S)-4,4-difluoro-2-[(morpholine-4-carbonyl)-amino]-heptanoic acid
CID 57535361
(s)-4,4-Difluoro-2-[(perhydro-1,4-oxazepine-4-carbonyl)-amino]-heptanoic acid
CID 57535363
(s)-4,4-Difluoro-2-[(perhydro-1,4-oxazepine4-carbonyl)-amino]-heptanoic acid methyl ester
CID 57535369
(S)-4,4-Difluoro-2-[(morpholine-4-carbonyl)-amino]-pentanoic acid
CID 57535378
methyl (2S)-4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoate
CID 57535382
4,4-Difluoro-6-methyl-2-(morpholine-4-carbonylamino)heptanoic acid
CID 68821126
4,4-Difluoro-2-[([1,4]oxazepane-4-carbonyl)-amino)-heptanoic acid
CID 68821240
Methyl 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoate
CID 68821336
4,4-Difluoro-2-(morpholine-4-carbonylamino)pentanoic acid
CID 68821926
4,4-Difluoro-2-(morpholine-4-carbonylamino)heptanoic acid
CID 68822399

Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethoxypropyl(ethyl)carbamoyl]amino]-4,4-difluoroheptanoic acid?
The IUPAC name of 2-[[3-ethoxypropyl(ethyl)carbamoyl]amino]-4,4-difluoroheptanoic acid (CID 143041301) is 2-[[3-ethoxypropyl(ethyl)carbamoyl]amino]-4,4-difluoroheptanoic acid.
What is the SMILES notation for 2-[[3-ethoxypropyl(ethyl)carbamoyl]amino]-4,4-difluoroheptanoic acid?
The canonical SMILES for 2-[[3-ethoxypropyl(ethyl)carbamoyl]amino]-4,4-difluoroheptanoic acid is CCCC(F)(F)CC(NC(=O)N(CC)CCCOCC)C(=O)O.
What is the InChIKey of 2-[[3-ethoxypropyl(ethyl)carbamoyl]amino]-4,4-difluoroheptanoic acid?
The InChIKey is JPGOXHSQXOWLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F2N2O4/c1-4-8-15(16,17)11-12(13(20)21)18-14(22)19(5-2)9-7-10-23-6-3/h12H,4-11H2,1-3H3,(H,18,22)(H,20,21).
What are the key properties of 2-[[3-ethoxypropyl(ethyl)carbamoyl]amino]-4,4-difluoroheptanoic acid?
2-[[3-ethoxypropyl(ethyl)carbamoyl]amino]-4,4-difluoroheptanoic acid has a molecular weight of 338.40 g/mol, XLogP of 2.72, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethoxypropyl(ethyl)carbamoyl]amino]-4,4-difluoroheptanoic acid is sourced from PubChem (CID 143041301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).