(3S)-2-[(2S)-2-amino-3-methylbutanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

C17H21N3O3 — CID 46206424

IUPAC(3S)-2-[(2S)-2-amino-3-methylbutanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O
InChIInChI=1S/C17H21N3O3/c1-9(2)15(18)16(21)20-8-13-11(7-14(20)17(22)23)10-5-3-4-6-12(10)19-13/h3-6,9,14-15,19H,7-8,18H2,1-2H3,(H,22,23)/t14-,15-/m0/s1
InChIKeyGMKDWVDJKZNUSY-GJZGRUSLSA-N
MW315.37 g/mol
LogP1.49
Rot. Bonds3

About (3S)-2-[(2S)-2-amino-3-methylbutanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

(3S)-2-[(2S)-2-amino-3-methylbutanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 46206424) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-amino-3-methylbutanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-amino-3-methylbutanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID46206424
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(3S)-2-[(2S)-2-amino-3-methylbutanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O
InChIInChI=1S/C17H21N3O3/c1-9(2)15(18)16(21)20-8-13-11(7-14(20)17(22)23)10-5-3-4-6-12(10)19-13/h3-6,9,14-15,19H,7-8,18H2,1-2H3,(H,22,23)/t14-,15-/m0/s1
InChIKeyGMKDWVDJKZNUSY-GJZGRUSLSA-N
XLogP1.49
TPSA99.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-amino-3-methylbutanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2-amino-3-methylbutanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (CID 46206424) is (3S)-2-[(2S)-2-amino-3-methylbutanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2-amino-3-methylbutanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2-amino-3-methylbutanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is CC(C)[C@H](N)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(2S)-2-amino-3-methylbutanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is GMKDWVDJKZNUSY-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-9(2)15(18)16(21)20-8-13-11(7-14(20)17(22)23)10-5-3-4-6-12(10)19-13/h3-6,9,14-15,19H,7-8,18H2,1-2H3,(H,22,23)/t14-,15-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-amino-3-methylbutanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
(3S)-2-[(2S)-2-amino-3-methylbutanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 1.49, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-amino-3-methylbutanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 46206424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).