(3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C24H28N2O5 — CID 174555674

IUPAC(3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C24H28N2O5/c1-24(2,3)31-23(30)25-19(13-16-9-5-4-6-10-16)21(27)26-15-18-12-8-7-11-17(18)14-20(26)22(28)29/h4-12,19-20H,13-15H2,1-3H3,(H,25,30)(H,28,29)/t19?,20-/m0/s1
InChIKeyQWOKUXURLUBRQB-ANYOKISRSA-N
MW424.50 g/mol
LogP3.16
Rot. Bonds5

About (3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 174555674) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is (3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID174555674
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name(3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C24H28N2O5/c1-24(2,3)31-23(30)25-19(13-16-9-5-4-6-10-16)21(27)26-15-18-12-8-7-11-17(18)14-20(26)22(28)29/h4-12,19-20H,13-15H2,1-3H3,(H,25,30)(H,28,29)/t19?,20-/m0/s1
InChIKeyQWOKUXURLUBRQB-ANYOKISRSA-N
XLogP3.16
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155783241
tert-butyl (2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 10819408
methyl (3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 10552808
tert-butyl N-[(2S)-1-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 140610081
methyl (3S)-2-[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 141265028
(3S)-2-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 13322094
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
methyl (3S)-2-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 174555677
tert-butyl N-[(2S)-1-[(3S)-3-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
CID 11072169
(3R)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 139654280
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 174555674) is (3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is QWOKUXURLUBRQB-ANYOKISRSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-24(2,3)31-23(30)25-19(13-16-9-5-4-6-10-16)21(27)26-15-18-12-8-7-11-17(18)14-20(26)22(28)29/h4-12,19-20H,13-15H2,1-3H3,(H,25,30)(H,28,29)/t19?,20-/m0/s1.
What are the key properties of (3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 424.50 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 174555674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).