(3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

C18H19N5O3 — CID 46206779

IUPAC(3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O
InChIInChI=1S/C18H19N5O3/c19-13(5-10-7-20-9-21-10)17(24)23-8-15-12(6-16(23)18(25)26)11-3-1-2-4-14(11)22-15/h1-4,7,9,13,16,22H,5-6,8,19H2,(H,20,21)(H,25,26)/t13-,16-/m0/s1
InChIKeyFLRBAYNYIRAMDJ-BBRMVZONSA-N
MW353.38 g/mol
LogP0.80
Rot. Bonds4

About (3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

(3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 46206779) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID46206779
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name(3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O
InChIInChI=1S/C18H19N5O3/c19-13(5-10-7-20-9-21-10)17(24)23-8-15-12(6-16(23)18(25)26)11-3-1-2-4-14(11)22-15/h1-4,7,9,13,16,22H,5-6,8,19H2,(H,20,21)(H,25,26)/t13-,16-/m0/s1
InChIKeyFLRBAYNYIRAMDJ-BBRMVZONSA-N
XLogP0.80
TPSA128.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(1H-imidazol-5-yl)propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (CID 46206779) is (3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is N[C@@H](Cc1cnc[nH]1)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is FLRBAYNYIRAMDJ-BBRMVZONSA-N. The full InChI is InChI=1S/C18H19N5O3/c19-13(5-10-7-20-9-21-10)17(24)23-8-15-12(6-16(23)18(25)26)11-3-1-2-4-14(11)22-15/h1-4,7,9,13,16,22H,5-6,8,19H2,(H,20,21)(H,25,26)/t13-,16-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
(3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 353.38 g/mol, XLogP of 0.80, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 46206779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).