(3S)-3-[[isoquinolin-5-ylmethyl(methyl)carbamoyl]amino]-4-methylpentanoic acid

C18H23N3O3 — CID 126450614

IUPAC(3S)-3-[[isoquinolin-5-ylmethyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
SMILESCC(C)[C@H](CC(=O)O)NC(=O)N(C)Cc1cccc2cnccc12
InChIInChI=1S/C18H23N3O3/c1-12(2)16(9-17(22)23)20-18(24)21(3)11-14-6-4-5-13-10-19-8-7-15(13)14/h4-8,10,12,16H,9,11H2,1-3H3,(H,20,24)(H,22,23)/t16-/m0/s1
InChIKeyQIESEEHECAQJAR-INIZCTEOSA-N
MW329.40 g/mol
LogP2.88
Rot. Bonds6

About (3S)-3-[[isoquinolin-5-ylmethyl(methyl)carbamoyl]amino]-4-methylpentanoic acid

(3S)-3-[[isoquinolin-5-ylmethyl(methyl)carbamoyl]amino]-4-methylpentanoic acid (PubChem CID 126450614) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3S)-3-[[isoquinolin-5-ylmethyl(methyl)carbamoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[isoquinolin-5-ylmethyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
PubChem CID126450614
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(3S)-3-[[isoquinolin-5-ylmethyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
SMILESCC(C)[C@H](CC(=O)O)NC(=O)N(C)Cc1cccc2cnccc12
InChIInChI=1S/C18H23N3O3/c1-12(2)16(9-17(22)23)20-18(24)21(3)11-14-6-4-5-13-10-19-8-7-15(13)14/h4-8,10,12,16H,9,11H2,1-3H3,(H,20,24)(H,22,23)/t16-/m0/s1
InChIKeyQIESEEHECAQJAR-INIZCTEOSA-N
XLogP2.88
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[[isoquinolin-5-ylmethyl(methyl)carbamoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

3-acetamido-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide
CID 131927016
6-(hydroxymethyl)-N-(isoquinolin-5-ylmethyl)-N-methylpyridine-2-carboxamide
CID 70722014
N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-4-yl)benzamide
CID 56744886
N-(isoquinolin-5-ylmethyl)-2-methylpentan-3-amine
CID 55118905
2-(3-isoquinolin-5-ylpropanoylamino)-3-methylbutanamide
CID 167796229
2-isoquinolin-5-ylacetamide
CID 68785768
N-(isoquinolin-5-ylmethyl)-N-methylmethanesulfonamide
CID 131936529
2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid
CID 61204115
N-(isoquinolin-5-ylmethyl)-N-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 70773424
N-(isoquinolin-5-ylmethyl)-N-methyl-2-(3-phenylpyrrolidin-1-yl)acetamide
CID 91773741
(2S)-2-[4-(dimethylcarbamoyl)phenyl]-2-[isoquinolin-5-ylmethyl(methyl)amino]acetic acid
CID 97193338
N-(isoquinolin-5-ylmethyl)-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide
CID 56879074

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[isoquinolin-5-ylmethyl(methyl)carbamoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (3S)-3-[[isoquinolin-5-ylmethyl(methyl)carbamoyl]amino]-4-methylpentanoic acid (CID 126450614) is (3S)-3-[[isoquinolin-5-ylmethyl(methyl)carbamoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (3S)-3-[[isoquinolin-5-ylmethyl(methyl)carbamoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (3S)-3-[[isoquinolin-5-ylmethyl(methyl)carbamoyl]amino]-4-methylpentanoic acid is CC(C)[C@H](CC(=O)O)NC(=O)N(C)Cc1cccc2cnccc12.
What is the InChIKey of (3S)-3-[[isoquinolin-5-ylmethyl(methyl)carbamoyl]amino]-4-methylpentanoic acid?
The InChIKey is QIESEEHECAQJAR-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-12(2)16(9-17(22)23)20-18(24)21(3)11-14-6-4-5-13-10-19-8-7-15(13)14/h4-8,10,12,16H,9,11H2,1-3H3,(H,20,24)(H,22,23)/t16-/m0/s1.
What are the key properties of (3S)-3-[[isoquinolin-5-ylmethyl(methyl)carbamoyl]amino]-4-methylpentanoic acid?
(3S)-3-[[isoquinolin-5-ylmethyl(methyl)carbamoyl]amino]-4-methylpentanoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[isoquinolin-5-ylmethyl(methyl)carbamoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 126450614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).