2-(2-aminoethoxy)ethyl-[2-[2-[3-fluoro-2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyethoxy]ethyl]carbamic acid

C22H36FN3O7 — CID 170431395

IUPAC2-(2-aminoethoxy)ethyl-[2-[2-[3-fluoro-2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyethoxy]ethyl]carbamic acid
SMILESCC(C)(OCCOCCN(CCOCCN)C(=O)O)C(F)CNC(=O)OCc1ccccc1
InChIInChI=1S/C22H36FN3O7/c1-22(2,19(23)16-25-20(27)32-17-18-6-4-3-5-7-18)33-15-14-31-13-10-26(21(28)29)9-12-30-11-8-24/h3-7,19H,8-17,24H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyLKTFEKMWTZJFQE-UHFFFAOYSA-N
MW473.54 g/mol
LogP2.02
Rot. Bonds17

About 2-(2-aminoethoxy)ethyl-[2-[2-[3-fluoro-2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyethoxy]ethyl]carbamic acid

2-(2-aminoethoxy)ethyl-[2-[2-[3-fluoro-2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyethoxy]ethyl]carbamic acid (PubChem CID 170431395) has the molecular formula C22H36FN3O7 and a molecular weight of 473.54 g/mol. Its IUPAC name is 2-(2-aminoethoxy)ethyl-[2-[2-[3-fluoro-2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyethoxy]ethyl]carbamic acid.

Molecular Properties

Compound Name2-(2-aminoethoxy)ethyl-[2-[2-[3-fluoro-2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyethoxy]ethyl]carbamic acid
PubChem CID170431395
Molecular FormulaC22H36FN3O7
Molecular Weight473.54 g/mol
Exact Mass473.25
IUPAC Name2-(2-aminoethoxy)ethyl-[2-[2-[3-fluoro-2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyethoxy]ethyl]carbamic acid
SMILESCC(C)(OCCOCCN(CCOCCN)C(=O)O)C(F)CNC(=O)OCc1ccccc1
InChIInChI=1S/C22H36FN3O7/c1-22(2,19(23)16-25-20(27)32-17-18-6-4-3-5-7-18)33-15-14-31-13-10-26(21(28)29)9-12-30-11-8-24/h3-7,19H,8-17,24H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyLKTFEKMWTZJFQE-UHFFFAOYSA-N
XLogP2.02
TPSA132.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-[2-(2-aminoethoxy)ethoxy]-2-fluoro-3-methylbutyl]carbamate
CID 138694418
benzyl N-[2-fluoro-3-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]butyl]carbamate
CID 138695393
benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693
2-aminoethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamic acid
CID 151534176
benzyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 5001228
tert-butyl N-[2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138694209
benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59366972
(2S)-2-fluoro-3-(phenylmethoxycarbonylamino)propanoic acid
CID 14683731
benzyl N-[2-[2-[2-[bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 10941903
(2S)-3-methyl-3-phenyl-2-(phenylmethoxycarbonylaminomethyl)butanoic acid
CID 156758866
benzyl N-(2-amino-3,3-difluoropropyl)carbamate
CID 86731696
tert-butyl N-[3-amino-2-[methyl(2-phenylmethoxyethyl)amino]propyl]carbamate
CID 131008134

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)ethyl-[2-[2-[3-fluoro-2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyethoxy]ethyl]carbamic acid?
The IUPAC name of 2-(2-aminoethoxy)ethyl-[2-[2-[3-fluoro-2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyethoxy]ethyl]carbamic acid (CID 170431395) is 2-(2-aminoethoxy)ethyl-[2-[2-[3-fluoro-2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyethoxy]ethyl]carbamic acid.
What is the SMILES notation for 2-(2-aminoethoxy)ethyl-[2-[2-[3-fluoro-2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyethoxy]ethyl]carbamic acid?
The canonical SMILES for 2-(2-aminoethoxy)ethyl-[2-[2-[3-fluoro-2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyethoxy]ethyl]carbamic acid is CC(C)(OCCOCCN(CCOCCN)C(=O)O)C(F)CNC(=O)OCc1ccccc1.
What is the InChIKey of 2-(2-aminoethoxy)ethyl-[2-[2-[3-fluoro-2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyethoxy]ethyl]carbamic acid?
The InChIKey is LKTFEKMWTZJFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FN3O7/c1-22(2,19(23)16-25-20(27)32-17-18-6-4-3-5-7-18)33-15-14-31-13-10-26(21(28)29)9-12-30-11-8-24/h3-7,19H,8-17,24H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 2-(2-aminoethoxy)ethyl-[2-[2-[3-fluoro-2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyethoxy]ethyl]carbamic acid?
2-(2-aminoethoxy)ethyl-[2-[2-[3-fluoro-2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyethoxy]ethyl]carbamic acid has a molecular weight of 473.54 g/mol, XLogP of 2.02, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)ethyl-[2-[2-[3-fluoro-2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyethoxy]ethyl]carbamic acid is sourced from PubChem (CID 170431395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).