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

C19H27N3O4 — CID 120614459

IUPAC(2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCNC(=O)N1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C19H27N3O4/c1-2-3-8-16(18(24)25)21-17(23)9-11-20-19(26)22-12-10-14-6-4-5-7-15(14)13-22/h4-7,16H,2-3,8-13H2,1H3,(H,20,26)(H,21,23)(H,24,25)/t16-/m0/s1
InChIKeySVTHZSVHGHANFO-INIZCTEOSA-N
MW361.44 g/mol
LogP1.90
Rot. Bonds8

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

(2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]hexanoic acid (PubChem CID 120614459) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is (2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]hexanoic acid
PubChem CID120614459
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name(2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCNC(=O)N1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C19H27N3O4/c1-2-3-8-16(18(24)25)21-17(23)9-11-20-19(26)22-12-10-14-6-4-5-7-15(14)13-22/h4-7,16H,2-3,8-13H2,1H3,(H,20,26)(H,21,23)(H,24,25)/t16-/m0/s1
InChIKeySVTHZSVHGHANFO-INIZCTEOSA-N
XLogP1.90
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-phenylpropanoic acid
CID 119367184
(2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-methylbutanoic acid
CID 119360066
(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid
CID 107566072
N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
(2R)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)pentanoic acid
CID 107566939
(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-hydroxybutanoic acid
CID 107825907
4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
CID 107838164
(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)hexanoic acid
CID 107145271
(2R)-2-(1,3-dihydroisoindole-2-carbonylamino)pentanoic acid
CID 107566796
N-[3-[(1-amino-2-methylpropan-2-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 119521756
N-[3-[1-aminopropan-2-yl(methyl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
CID 119581710
3-[(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
CID 122018861

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]hexanoic acid (CID 120614459) is (2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]hexanoic acid is CCCC[C@H](NC(=O)CCNC(=O)N1CCc2ccccc2C1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]hexanoic acid?
The InChIKey is SVTHZSVHGHANFO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-2-3-8-16(18(24)25)21-17(23)9-11-20-19(26)22-12-10-14-6-4-5-7-15(14)13-22/h4-7,16H,2-3,8-13H2,1H3,(H,20,26)(H,21,23)(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]hexanoic acid?
(2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]hexanoic acid has a molecular weight of 361.44 g/mol, XLogP of 1.90, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]hexanoic acid is sourced from PubChem (CID 120614459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).