(2S)-5-amino-2-[[4-(1,3-benzodioxol-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid

C29H29FN2O6 — CID 90874445

IUPAC(2S)-5-amino-2-[[4-(1,3-benzodioxol-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)(Cc1ccc(F)cc1)N(C(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1)[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C29H29FN2O6/c1-29(2,16-18-3-10-22(30)11-4-18)32(23(28(35)36)12-14-26(31)33)27(34)20-7-5-19(6-8-20)21-9-13-24-25(15-21)38-17-37-24/h3-11,13,15,23H,12,14,16-17H2,1-2H3,(H2,31,33)(H,35,36)/t23-/m0/s1
InChIKeyRLFBCIZDHXGCDR-QHCPKHFHSA-N
MW520.56 g/mol
LogP4.40
Rot. Bonds10

About (2S)-5-amino-2-[[4-(1,3-benzodioxol-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[4-(1,3-benzodioxol-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 90874445) has the molecular formula C29H29FN2O6 and a molecular weight of 520.56 g/mol. Its IUPAC name is (2S)-5-amino-2-[[4-(1,3-benzodioxol-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[4-(1,3-benzodioxol-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID90874445
Molecular FormulaC29H29FN2O6
Molecular Weight520.56 g/mol
Exact Mass520.20
IUPAC Name(2S)-5-amino-2-[[4-(1,3-benzodioxol-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)(Cc1ccc(F)cc1)N(C(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1)[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C29H29FN2O6/c1-29(2,16-18-3-10-22(30)11-4-18)32(23(28(35)36)12-14-26(31)33)27(34)20-7-5-19(6-8-20)21-9-13-24-25(15-21)38-17-37-24/h3-11,13,15,23H,12,14,16-17H2,1-2H3,(H2,31,33)(H,35,36)/t23-/m0/s1
InChIKeyRLFBCIZDHXGCDR-QHCPKHFHSA-N
XLogP4.40
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-5-amino-2-[[4-(1,3-benzodioxol-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-5-amino-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid
CID 91397907
(2S)-5-amino-2-[[4-(3,4-dimethoxyphenyl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 91440093
(2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]-[4-(5-chlorothiophen-2-yl)benzoyl]amino]-5-oxopentanoic acid
CID 67332926
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
CID 46653258
2-amino-3-[4-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethylcarbamoyl]phenyl]propanoic acid
CID 121454831
5-amino-2-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid
CID 43175930
4-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-N-methylbenzamide
CID 118778970
N-[4-(4-fluorophenyl)butyl]-1,3-benzodioxole-5-carboxamide
CID 110288748
1-[6-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethyl]quinolin-4-yl]ethanone
CID 142941220
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-4-(2H-tetrazol-5-yl)benzamide
CID 17458460
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
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4-(1,3-benzodioxol-5-yl)-N,N-dibutylbenzamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[4-(1,3-benzodioxol-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[4-(1,3-benzodioxol-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid (CID 90874445) is (2S)-5-amino-2-[[4-(1,3-benzodioxol-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[4-(1,3-benzodioxol-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[4-(1,3-benzodioxol-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid is CC(C)(Cc1ccc(F)cc1)N(C(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1)[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[4-(1,3-benzodioxol-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is RLFBCIZDHXGCDR-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H29FN2O6/c1-29(2,16-18-3-10-22(30)11-4-18)32(23(28(35)36)12-14-26(31)33)27(34)20-7-5-19(6-8-20)21-9-13-24-25(15-21)38-17-37-24/h3-11,13,15,23H,12,14,16-17H2,1-2H3,(H2,31,33)(H,35,36)/t23-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[4-(1,3-benzodioxol-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[4-(1,3-benzodioxol-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 520.56 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[4-(1,3-benzodioxol-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 90874445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).