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

C18H25N3O4 — CID 119360066

IUPAC(2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCNC(=O)N1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C18H25N3O4/c1-12(2)16(17(23)24)20-15(22)7-9-19-18(25)21-10-8-13-5-3-4-6-14(13)11-21/h3-6,12,16H,7-11H2,1-2H3,(H,19,25)(H,20,22)(H,23,24)/t16-/m0/s1
InChIKeyDGCMRGQJULNCIT-INIZCTEOSA-N
MW347.42 g/mol
LogP1.37
Rot. Bonds6

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

(2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-methylbutanoic acid (PubChem CID 119360066) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-methylbutanoic acid
PubChem CID119360066
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCNC(=O)N1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C18H25N3O4/c1-12(2)16(17(23)24)20-15(22)7-9-19-18(25)21-10-8-13-5-3-4-6-14(13)11-21/h3-6,12,16H,7-11H2,1-2H3,(H,19,25)(H,20,22)(H,23,24)/t16-/m0/s1
InChIKeyDGCMRGQJULNCIT-INIZCTEOSA-N
XLogP1.37
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-methylbutanoic acid with MolForge

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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]hexanoic acid
CID 120614459
(2R)-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)butanoic acid
CID 79009555
4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
CID 107838164
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
N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 78833930
N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3722367
1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoyl]piperidine-4-carboxylic acid
CID 119349582
2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid
CID 79463816
3-methyl-2-[3-(naphthalene-2-carbonylamino)propanoylamino]butanoic acid
CID 119169798

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-methylbutanoic acid (CID 119360066) is (2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-methylbutanoic acid is CC(C)[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]-3-methylbutanoic acid?
The InChIKey is DGCMRGQJULNCIT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-12(2)16(17(23)24)20-15(22)7-9-19-18(25)21-10-8-13-5-3-4-6-14(13)11-21/h3-6,12,16H,7-11H2,1-2H3,(H,19,25)(H,20,22)(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-methylbutanoic acid?
(2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-methylbutanoic acid has a molecular weight of 347.42 g/mol, XLogP of 1.37, 6 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]-3-methylbutanoic acid is sourced from PubChem (CID 119360066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).