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

C15H17N3O3 — CID 46206422

IUPAC(3S)-2-[(2S)-2-aminopropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESC[C@H](N)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O
InChIInChI=1S/C15H17N3O3/c1-8(16)14(19)18-7-12-10(6-13(18)15(20)21)9-4-2-3-5-11(9)17-12/h2-5,8,13,17H,6-7,16H2,1H3,(H,20,21)/t8-,13-/m0/s1
InChIKeyCFWYAEUBLLTSIB-SDBXPKJASA-N
MW287.32 g/mol
LogP0.85
Rot. Bonds2

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

(3S)-2-[(2S)-2-aminopropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 46206422) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-aminopropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-aminopropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID46206422
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name(3S)-2-[(2S)-2-aminopropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESC[C@H](N)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O
InChIInChI=1S/C15H17N3O3/c1-8(16)14(19)18-7-12-10(6-13(18)15(20)21)9-4-2-3-5-11(9)17-12/h2-5,8,13,17H,6-7,16H2,1H3,(H,20,21)/t8-,13-/m0/s1
InChIKeyCFWYAEUBLLTSIB-SDBXPKJASA-N
XLogP0.85
TPSA99.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.85
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-aminopropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2-aminopropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (CID 46206422) is (3S)-2-[(2S)-2-aminopropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2-aminopropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2-aminopropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is C[C@H](N)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(2S)-2-aminopropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is CFWYAEUBLLTSIB-SDBXPKJASA-N. The full InChI is InChI=1S/C15H17N3O3/c1-8(16)14(19)18-7-12-10(6-13(18)15(20)21)9-4-2-3-5-11(9)17-12/h2-5,8,13,17H,6-7,16H2,1H3,(H,20,21)/t8-,13-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-aminopropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
(3S)-2-[(2S)-2-aminopropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 0.85, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-aminopropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 46206422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).