(2R)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-phenylpropanoic acid

C22H25N3O4 — CID 119367184

IUPAC(2R)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-phenylpropanoic acid
SMILESO=C(CCNC(=O)N1CCc2ccccc2C1)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H25N3O4/c26-20(24-19(21(27)28)14-16-6-2-1-3-7-16)10-12-23-22(29)25-13-11-17-8-4-5-9-18(17)15-25/h1-9,19H,10-15H2,(H,23,29)(H,24,26)(H,27,28)/t19-/m1/s1
InChIKeyNCBDLKIKAHALBL-LJQANCHMSA-N
MW395.46 g/mol
LogP1.96
Rot. Bonds7

About (2R)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-phenylpropanoic acid

(2R)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-phenylpropanoic acid (PubChem CID 119367184) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (2R)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-phenylpropanoic acid
PubChem CID119367184
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(2R)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-phenylpropanoic acid
SMILESO=C(CCNC(=O)N1CCc2ccccc2C1)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H25N3O4/c26-20(24-19(21(27)28)14-16-6-2-1-3-7-16)10-12-23-22(29)25-13-11-17-8-4-5-9-18(17)15-25/h1-9,19H,10-15H2,(H,23,29)(H,24,26)(H,27,28)/t19-/m1/s1
InChIKeyNCBDLKIKAHALBL-LJQANCHMSA-N
XLogP1.96
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]hexanoic acid
CID 120614459
(2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-methylbutanoic acid
CID 119360066
2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-thiophen-3-ylpropanoic acid
CID 167984088
4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
CID 107838164
(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-hydroxybutanoic acid
CID 107825907
3-[(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
CID 122018861
N-[3-[(1-amino-2-methylpropan-2-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 119521756
(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid
CID 107566072
2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid
CID 79463816
N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-phenylacetamide
CID 2567857
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-phenylpropanoic acid (CID 119367184) is (2R)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-phenylpropanoic acid is O=C(CCNC(=O)N1CCc2ccccc2C1)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-phenylpropanoic acid?
The InChIKey is NCBDLKIKAHALBL-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N3O4/c26-20(24-19(21(27)28)14-16-6-2-1-3-7-16)10-12-23-22(29)25-13-11-17-8-4-5-9-18(17)15-25/h1-9,19H,10-15H2,(H,23,29)(H,24,26)(H,27,28)/t19-/m1/s1.
What are the key properties of (2R)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-phenylpropanoic acid?
(2R)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-phenylpropanoic acid has a molecular weight of 395.46 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 119367184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).