(3R)-3-(4-fluorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoic acid

C19H26FNO6 — CID 66662359

IUPAC(3R)-3-(4-fluorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoic acid
SMILESCC(C)C(=O)O[C@H](OC(=O)NC[C@H](CC(=O)O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C19H26FNO6/c1-11(2)17(24)26-18(12(3)4)27-19(25)21-10-14(9-16(22)23)13-5-7-15(20)8-6-13/h5-8,11-12,14,18H,9-10H2,1-4H3,(H,21,25)(H,22,23)/t14-,18+/m0/s1
InChIKeyGFZFBOLLEAMWOY-KBXCAEBGSA-N
MW383.42 g/mol
LogP3.29
Rot. Bonds9

About (3R)-3-(4-fluorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoic acid

(3R)-3-(4-fluorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoic acid (PubChem CID 66662359) has the molecular formula C19H26FNO6 and a molecular weight of 383.42 g/mol. Its IUPAC name is (3R)-3-(4-fluorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-fluorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoic acid
PubChem CID66662359
Molecular FormulaC19H26FNO6
Molecular Weight383.42 g/mol
Exact Mass383.17
IUPAC Name(3R)-3-(4-fluorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoic acid
SMILESCC(C)C(=O)O[C@H](OC(=O)NC[C@H](CC(=O)O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C19H26FNO6/c1-11(2)17(24)26-18(12(3)4)27-19(25)21-10-14(9-16(22)23)13-5-7-15(20)8-6-13/h5-8,11-12,14,18H,9-10H2,1-4H3,(H,21,25)(H,22,23)/t14-,18+/m0/s1
InChIKeyGFZFBOLLEAMWOY-KBXCAEBGSA-N
XLogP3.29
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.29
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

Arbaclofen Placarbil
CID 11281011
(R)-4-(Boc-amino)-5-phenylpentanoic acid
CID 2755985
(4S)-4-{[(tert-butoxy)carbonyl]amino}-5-phenylpentanoic acid
CID 46237030
3-({[(Tert-butoxy)carbonyl]amino}methyl)-4-phenylbutanoic acid
CID 77744137
3-(((Tert-butoxy)carbonyl)amino)-2-(4-fluorophenyl)propanoic acid
CID 86814227
3-(4-Chlorophenyl)-4-[[2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoic acid
CID 44216347
5-(2,6-Difluorophenyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 166445833
Ethyl 6-(t-butoxycarbonylamino)-5-phenylhexanoate
CID 14003419
6-(t-Butoxycarbonylamino)-5-phenylhexanoic acid
CID 14003420
(3R)-3-Benzyl-4-[(tert-butoxycarbonyl)amino]butanoic acid
CID 69923866
2-(Butoxycarbonylamino)-3-(2-fluorophenyl)propanoic acid
CID 23146018
ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate
CID 59012181

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-fluorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoic acid?
The IUPAC name of (3R)-3-(4-fluorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoic acid (CID 66662359) is (3R)-3-(4-fluorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoic acid.
What is the SMILES notation for (3R)-3-(4-fluorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoic acid?
The canonical SMILES for (3R)-3-(4-fluorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoic acid is CC(C)C(=O)O[C@H](OC(=O)NC[C@H](CC(=O)O)c1ccc(F)cc1)C(C)C.
What is the InChIKey of (3R)-3-(4-fluorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoic acid?
The InChIKey is GFZFBOLLEAMWOY-KBXCAEBGSA-N. The full InChI is InChI=1S/C19H26FNO6/c1-11(2)17(24)26-18(12(3)4)27-19(25)21-10-14(9-16(22)23)13-5-7-15(20)8-6-13/h5-8,11-12,14,18H,9-10H2,1-4H3,(H,21,25)(H,22,23)/t14-,18+/m0/s1.
What are the key properties of (3R)-3-(4-fluorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoic acid?
(3R)-3-(4-fluorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoic acid has a molecular weight of 383.42 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-fluorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoic acid is sourced from PubChem (CID 66662359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).