(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid

C29H34N2O4 — CID 69486465

IUPAC(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid
SMILESCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCc1ccccc1
InChIInChI=1S/C29H34N2O4/c1-2-3-5-14-25(19-27(32)33)28(34)31-26(29(35)30-20-21-10-6-4-7-11-21)18-22-15-16-23-12-8-9-13-24(23)17-22/h4,6-13,15-17,25-26H,2-3,5,14,18-20H2,1H3,(H,30,35)(H,31,34)(H,32,33)/t25-,26+/m1/s1
InChIKeyWLFUBLPCGRFYJF-FTJBHMTQSA-N
MW474.60 g/mol
LogP4.85
Rot. Bonds13

About (3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid

(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid (PubChem CID 69486465) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is (3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid
PubChem CID69486465
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid
SMILESCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCc1ccccc1
InChIInChI=1S/C29H34N2O4/c1-2-3-5-14-25(19-27(32)33)28(34)31-26(29(35)30-20-21-10-6-4-7-11-21)18-22-15-16-23-12-8-9-13-24(23)17-22/h4,6-13,15-17,25-26H,2-3,5,14,18-20H2,1H3,(H,30,35)(H,31,34)(H,32,33)/t25-,26+/m1/s1
InChIKeyWLFUBLPCGRFYJF-FTJBHMTQSA-N
XLogP4.85
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]nonanoic acid
CID 69486447
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 69487120
N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide
CID 140518662
2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid
CID 139753313
3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid
CID 23211096
(2R)-N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 87854627
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 42706052
(2R)-7-amino-N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(naphthalen-2-ylmethyl)heptanamide
CID 59081911
3-[[3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamoyl]pentanedioic acid
CID 18476766
(3S)-3-[[(2R)-1-[3-(dimethylamino)propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]dodecanoic acid
CID 10163529
4-amino-3-[[4-amino-2-[[2-(decanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 59065064
(2R)-N-[(2S)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(hydroxymethyl)-3-naphthalen-2-ylpropanamide
CID 59081934

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid?
The IUPAC name of (3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid (CID 69486465) is (3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid.
What is the SMILES notation for (3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid?
The canonical SMILES for (3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid is CCCCC[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCc1ccccc1.
What is the InChIKey of (3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid?
The InChIKey is WLFUBLPCGRFYJF-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-2-3-5-14-25(19-27(32)33)28(34)31-26(29(35)30-20-21-10-6-4-7-11-21)18-22-15-16-23-12-8-9-13-24(23)17-22/h4,6-13,15-17,25-26H,2-3,5,14,18-20H2,1H3,(H,30,35)(H,31,34)(H,32,33)/t25-,26+/m1/s1.
What are the key properties of (3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid?
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid has a molecular weight of 474.60 g/mol, XLogP of 4.85, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid is sourced from PubChem (CID 69486465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).