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

C30H36N2O4 — CID 69486447

IUPAC(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]nonanoic acid
SMILESCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCc1ccccc1
InChIInChI=1S/C30H36N2O4/c1-2-3-4-8-15-26(20-28(33)34)29(35)32-27(30(36)31-21-22-11-6-5-7-12-22)19-23-16-17-24-13-9-10-14-25(24)18-23/h5-7,9-14,16-18,26-27H,2-4,8,15,19-21H2,1H3,(H,31,36)(H,32,35)(H,33,34)/t26-,27+/m1/s1
InChIKeyVYHTZNRWKJNAOG-SXOMAYOGSA-N
MW488.63 g/mol
LogP5.24
Rot. Bonds14

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

(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]nonanoic acid (PubChem CID 69486447) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is (3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]nonanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]nonanoic acid
PubChem CID69486447
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Name(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]nonanoic acid
SMILESCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCc1ccccc1
InChIInChI=1S/C30H36N2O4/c1-2-3-4-8-15-26(20-28(33)34)29(35)32-27(30(36)31-21-22-11-6-5-7-12-22)19-23-16-17-24-13-9-10-14-25(24)18-23/h5-7,9-14,16-18,26-27H,2-4,8,15,19-21H2,1H3,(H,31,36)(H,32,35)(H,33,34)/t26-,27+/m1/s1
InChIKeyVYHTZNRWKJNAOG-SXOMAYOGSA-N
XLogP5.24
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid
CID 69486465
N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide
CID 140518662
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 69487120
3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid
CID 23211096
2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid
CID 139753313
(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
(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
3-naphthalen-2-yl-2-(nonanoylamino)propanoic acid
CID 139753327
3-[[3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamoyl]pentanedioic acid
CID 18476766

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]nonanoic acid?
The IUPAC name of (3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]nonanoic acid (CID 69486447) is (3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]nonanoic acid.
What is the SMILES notation for (3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]nonanoic acid?
The canonical SMILES for (3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]nonanoic acid is CCCCCC[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]nonanoic acid?
The InChIKey is VYHTZNRWKJNAOG-SXOMAYOGSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-2-3-4-8-15-26(20-28(33)34)29(35)32-27(30(36)31-21-22-11-6-5-7-12-22)19-23-16-17-24-13-9-10-14-25(24)18-23/h5-7,9-14,16-18,26-27H,2-4,8,15,19-21H2,1H3,(H,31,36)(H,32,35)(H,33,34)/t26-,27+/m1/s1.
What are the key properties of (3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]nonanoic acid?
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]nonanoic acid has a molecular weight of 488.63 g/mol, XLogP of 5.24, 14 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]nonanoic acid is sourced from PubChem (CID 69486447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).