5-[3-(dibenzylamino)-4-fluorophenyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C32H39FN2O4 — CID 154942336

IUPAC5-[3-(dibenzylamino)-4-fluorophenyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(F)c(N(Cc2ccccc2)Cc2ccccc2)c1)CC(C)(C)C(=O)O
InChIInChI=1S/C32H39FN2O4/c1-31(2,3)39-30(38)34-26(20-32(4,5)29(36)37)18-25-16-17-27(33)28(19-25)35(21-23-12-8-6-9-13-23)22-24-14-10-7-11-15-24/h6-17,19,26H,18,20-22H2,1-5H3,(H,34,38)(H,36,37)
InChIKeyBRRZURIVCQGBPE-UHFFFAOYSA-N
MW534.67 g/mol
LogP6.97
Rot. Bonds11

About 5-[3-(dibenzylamino)-4-fluorophenyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

5-[3-(dibenzylamino)-4-fluorophenyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 154942336) has the molecular formula C32H39FN2O4 and a molecular weight of 534.67 g/mol. Its IUPAC name is 5-[3-(dibenzylamino)-4-fluorophenyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name5-[3-(dibenzylamino)-4-fluorophenyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID154942336
Molecular FormulaC32H39FN2O4
Molecular Weight534.67 g/mol
Exact Mass534.29
IUPAC Name5-[3-(dibenzylamino)-4-fluorophenyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(F)c(N(Cc2ccccc2)Cc2ccccc2)c1)CC(C)(C)C(=O)O
InChIInChI=1S/C32H39FN2O4/c1-31(2,3)39-30(38)34-26(20-32(4,5)29(36)37)18-25-16-17-27(33)28(19-25)35(21-23-12-8-6-9-13-23)22-24-14-10-7-11-15-24/h6-17,19,26H,18,20-22H2,1-5H3,(H,34,38)(H,36,37)
InChIKeyBRRZURIVCQGBPE-UHFFFAOYSA-N
XLogP6.97
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[3-(dibenzylamino)-4-fluorophenyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid with MolForge

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Related Compounds

5-(4-fluorophenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 154959396
(4S)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(3-nitro-4-phenylmethoxyphenyl)pentanoic acid
CID 156904046
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoic acid
CID 7021578
tert-butyl N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamate
CID 142063959
tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-hydroxypropan-2-yl]carbamate
CID 58604016
tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 70032049
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
(3S)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761567
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
tert-butyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate
CID 175456557

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dibenzylamino)-4-fluorophenyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of 5-[3-(dibenzylamino)-4-fluorophenyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 154942336) is 5-[3-(dibenzylamino)-4-fluorophenyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for 5-[3-(dibenzylamino)-4-fluorophenyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for 5-[3-(dibenzylamino)-4-fluorophenyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)(C)OC(=O)NC(Cc1ccc(F)c(N(Cc2ccccc2)Cc2ccccc2)c1)CC(C)(C)C(=O)O.
What is the InChIKey of 5-[3-(dibenzylamino)-4-fluorophenyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is BRRZURIVCQGBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN2O4/c1-31(2,3)39-30(38)34-26(20-32(4,5)29(36)37)18-25-16-17-27(33)28(19-25)35(21-23-12-8-6-9-13-23)22-24-14-10-7-11-15-24/h6-17,19,26H,18,20-22H2,1-5H3,(H,34,38)(H,36,37).
What are the key properties of 5-[3-(dibenzylamino)-4-fluorophenyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
5-[3-(dibenzylamino)-4-fluorophenyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 534.67 g/mol, XLogP of 6.97, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dibenzylamino)-4-fluorophenyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 154942336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).