(3S)-2-(3-methylbutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H22N2O3 — CID 104895757

IUPAC(3S)-2-(3-methylbutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(C)CCNC(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-11(2)7-8-17-16(21)18-10-13-6-4-3-5-12(13)9-14(18)15(19)20/h3-6,11,14H,7-10H2,1-2H3,(H,17,21)(H,19,20)/t14-/m0/s1
InChIKeyXVJUHEKZNLINFR-AWEZNQCLSA-N
MW290.36 g/mol
LogP2.25
Rot. Bonds4

About (3S)-2-(3-methylbutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-(3-methylbutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 104895757) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (3S)-2-(3-methylbutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(3-methylbutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID104895757
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(3S)-2-(3-methylbutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(C)CCNC(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-11(2)7-8-17-16(21)18-10-13-6-4-3-5-12(13)9-14(18)15(19)20/h3-6,11,14H,7-10H2,1-2H3,(H,17,21)(H,19,20)/t14-/m0/s1
InChIKeyXVJUHEKZNLINFR-AWEZNQCLSA-N
XLogP2.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188864
(3R)-2-[2-(dimethylamino)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188147
2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679
2-(pentan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61182388
(3R)-2-(pentan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61181690
2-(3-methylsulfanylpropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 63958574
(3S)-2-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895801
(3R)-2-(3-methylbut-2-enylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 106191534
(3S)-2-(cyclopropylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895751
(3R)-2-(pentan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61186839
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
2-[(2S)-2-amino-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159605

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(3-methylbutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-(3-methylbutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 104895757) is (3S)-2-(3-methylbutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-(3-methylbutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-(3-methylbutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC(C)CCNC(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-(3-methylbutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is XVJUHEKZNLINFR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(2)7-8-17-16(21)18-10-13-6-4-3-5-12(13)9-14(18)15(19)20/h3-6,11,14H,7-10H2,1-2H3,(H,17,21)(H,19,20)/t14-/m0/s1.
What are the key properties of (3S)-2-(3-methylbutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-(3-methylbutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(3-methylbutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 104895757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).