(3S)-2-[[(2S)-2-carboxy-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C25H30N2O5 — CID 13145846

IUPAC(3S)-2-[[(2S)-2-carboxy-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(C)N(CC(CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C25H30N2O5/c1-17(2)26(16-21(23(28)29)13-12-18-8-4-3-5-9-18)25(32)27-15-20-11-7-6-10-19(20)14-22(27)24(30)31/h3-11,17,21-22H,12-16H2,1-2H3,(H,28,29)(H,30,31)/t21?,22-/m0/s1
InChIKeyPVKGEIOFGHNHDI-KEKNWZKVSA-N
MW438.52 g/mol
LogP3.66
Rot. Bonds8

About (3S)-2-[[(2S)-2-carboxy-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[[(2S)-2-carboxy-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 13145846) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is (3S)-2-[[(2S)-2-carboxy-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[[(2S)-2-carboxy-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID13145846
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name(3S)-2-[[(2S)-2-carboxy-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(C)N(CC(CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C25H30N2O5/c1-17(2)26(16-21(23(28)29)13-12-18-8-4-3-5-9-18)25(32)27-15-20-11-7-6-10-19(20)14-22(27)24(30)31/h3-11,17,21-22H,12-16H2,1-2H3,(H,28,29)(H,30,31)/t21?,22-/m0/s1
InChIKeyPVKGEIOFGHNHDI-KEKNWZKVSA-N
XLogP3.66
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 13145843
2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61196578
(3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-(2-phenylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 70090890
(3S)-2-(3-methylbutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895757
(3S)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895767
(3R)-2-[(2R)-2-methylsulfonylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124576096
(3S)-2-[[(2R)-2-benzyl-3-ethoxy-3-oxopropyl]-ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 70088406
(3R)-2-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51387704
(3S)-2-[(2S)-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58995626
(3R)-2-[cyclopropyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61194685
(2S)-1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 54561817
sodium;(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydride
CID 173149694

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[[(2S)-2-carboxy-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[[(2S)-2-carboxy-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 13145846) is (3S)-2-[[(2S)-2-carboxy-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[[(2S)-2-carboxy-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[[(2S)-2-carboxy-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC(C)N(CC(CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[[(2S)-2-carboxy-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is PVKGEIOFGHNHDI-KEKNWZKVSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-17(2)26(16-21(23(28)29)13-12-18-8-4-3-5-9-18)25(32)27-15-20-11-7-6-10-19(20)14-22(27)24(30)31/h3-11,17,21-22H,12-16H2,1-2H3,(H,28,29)(H,30,31)/t21?,22-/m0/s1.
What are the key properties of (3S)-2-[[(2S)-2-carboxy-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[[(2S)-2-carboxy-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 438.52 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[[(2S)-2-carboxy-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 13145846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).