(3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H22N2O3 — CID 44588781

IUPAC(3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-3-10(2)14(17)15(19)18-9-12-7-5-4-6-11(12)8-13(18)16(20)21/h4-7,10,13-14H,3,8-9,17H2,1-2H3,(H,20,21)/t10-,13-,14-/m0/s1
InChIKeyFXECOXXRGVAARQ-BPNCWPANSA-N
MW290.36 g/mol
LogP1.40
Rot. Bonds4

About (3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 44588781) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID44588781
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-3-10(2)14(17)15(19)18-9-12-7-5-4-6-11(12)8-13(18)16(20)21/h4-7,10,13-14H,3,8-9,17H2,1-2H3,(H,20,21)/t10-,13-,14-/m0/s1
InChIKeyFXECOXXRGVAARQ-BPNCWPANSA-N
XLogP1.40
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 44588781) is (3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC[C@H](C)[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is FXECOXXRGVAARQ-BPNCWPANSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-10(2)14(17)15(19)18-9-12-7-5-4-6-11(12)8-13(18)16(20)21/h4-7,10,13-14H,3,8-9,17H2,1-2H3,(H,20,21)/t10-,13-,14-/m0/s1.
What are the key properties of (3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 44588781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).