1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C25H30N2O5 — CID 54243401

IUPAC1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)C1NC(C(=O)O)Cc2ccccc21
InChIInChI=1S/C25H30N2O5/c1-3-32-25(31)20(14-13-17-9-5-4-6-10-17)26-16(2)23(28)22-19-12-8-7-11-18(19)15-21(27-22)24(29)30/h4-12,16,20-22,26-27H,3,13-15H2,1-2H3,(H,29,30)/t16-,20?,21?,22?/m0/s1
InChIKeyQROMPSIBAFZLBD-XQDFYDKTSA-N
MW438.52 g/mol
LogP2.44
Rot. Bonds10

About 1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 54243401) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID54243401
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)C1NC(C(=O)O)Cc2ccccc21
InChIInChI=1S/C25H30N2O5/c1-3-32-25(31)20(14-13-17-9-5-4-6-10-17)26-16(2)23(28)22-19-12-8-7-11-18(19)15-21(27-22)24(29)30/h4-12,16,20-22,26-27H,3,13-15H2,1-2H3,(H,29,30)/t16-,20?,21?,22?/m0/s1
InChIKeyQROMPSIBAFZLBD-XQDFYDKTSA-N
XLogP2.44
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 123378457
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
(2S,3R)-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 124650199
(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
ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970
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
1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 19850866
ethyl (2S)-2-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-(2-oxo-2-phenylmethoxyethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 67875418
magnesium;carbonic acid;bis((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 173133305
1-butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 23106910
ethyl (3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 171042224
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 54243401) is 1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)C1NC(C(=O)O)Cc2ccccc21.
What is the InChIKey of 1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is QROMPSIBAFZLBD-XQDFYDKTSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-3-32-25(31)20(14-13-17-9-5-4-6-10-17)26-16(2)23(28)22-19-12-8-7-11-18(19)15-21(27-22)24(29)30/h4-12,16,20-22,26-27H,3,13-15H2,1-2H3,(H,29,30)/t16-,20?,21?,22?/m0/s1.
What are the key properties of 1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 438.52 g/mol, XLogP of 2.44, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 54243401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).