(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoic acid

C28H32N2O4 — CID 69487120

IUPAC(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCc1ccccc1
InChIInChI=1S/C28H32N2O4/c1-19(2)14-24(17-26(31)32)27(33)30-25(28(34)29-18-20-8-4-3-5-9-20)16-21-12-13-22-10-6-7-11-23(22)15-21/h3-13,15,19,24-25H,14,16-18H2,1-2H3,(H,29,34)(H,30,33)(H,31,32)/t24-,25+/m1/s1
InChIKeyAWRHGERJTBMHCJ-RPBOFIJWSA-N
MW460.57 g/mol
LogP4.32
Rot. Bonds11

About (3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoic acid

(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoic acid (PubChem CID 69487120) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is (3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoic acid
PubChem CID69487120
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCc1ccccc1
InChIInChI=1S/C28H32N2O4/c1-19(2)14-24(17-26(31)32)27(33)30-25(28(34)29-18-20-8-4-3-5-9-20)16-21-12-13-22-10-6-7-11-23(22)15-21/h3-13,15,19,24-25H,14,16-18H2,1-2H3,(H,29,34)(H,30,33)(H,31,32)/t24-,25+/m1/s1
InChIKeyAWRHGERJTBMHCJ-RPBOFIJWSA-N
XLogP4.32
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoic acid with MolForge

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Related Compounds

(2R)-N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 87854627
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid
CID 69486465
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]nonanoic acid
CID 69486447
N'-hydroxy-N-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 87854664
N-[1-[[1-(2-aminoethylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 75641285
N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide
CID 140518662
(3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 10523588
2-[[(2S)-2-[[(2R)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfinic acid
CID 89342881
(2S,3R)-3-chloro-N-[(2S)-1-(ethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 25176982
(2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 10624005
(2R)-N-[(2S)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(hydroxymethyl)-3-naphthalen-2-ylpropanamide
CID 59081934
2-benzyl-N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-N'-hydroxybutanediamide
CID 74996200

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoic acid?
The IUPAC name of (3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoic acid (CID 69487120) is (3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoic acid.
What is the SMILES notation for (3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoic acid?
The canonical SMILES for (3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoic acid is CC(C)C[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]-5-methylhexanoic acid?
The InChIKey is AWRHGERJTBMHCJ-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-19(2)14-24(17-26(31)32)27(33)30-25(28(34)29-18-20-8-4-3-5-9-20)16-21-12-13-22-10-6-7-11-23(22)15-21/h3-13,15,19,24-25H,14,16-18H2,1-2H3,(H,29,34)(H,30,33)(H,31,32)/t24-,25+/m1/s1.
What are the key properties of (3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoic acid?
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoic acid has a molecular weight of 460.57 g/mol, XLogP of 4.32, 11 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]-5-methylhexanoic acid is sourced from PubChem (CID 69487120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).