(3S)-2-[(2S)-2,6-diaminohexanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

C18H24N4O3 — CID 46201881

IUPAC(3S)-2-[(2S)-2,6-diaminohexanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESNCCCC[C@H](N)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O
InChIInChI=1S/C18H24N4O3/c19-8-4-3-6-13(20)17(23)22-10-15-12(9-16(22)18(24)25)11-5-1-2-7-14(11)21-15/h1-2,5,7,13,16,21H,3-4,6,8-10,19-20H2,(H,24,25)/t13-,16-/m0/s1
InChIKeyIEXQBOXLENLLBE-BBRMVZONSA-N
MW344.42 g/mol
LogP0.96
Rot. Bonds6

About (3S)-2-[(2S)-2,6-diaminohexanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

(3S)-2-[(2S)-2,6-diaminohexanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 46201881) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is (3S)-2-[(2S)-2,6-diaminohexanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2,6-diaminohexanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID46201881
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name(3S)-2-[(2S)-2,6-diaminohexanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESNCCCC[C@H](N)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O
InChIInChI=1S/C18H24N4O3/c19-8-4-3-6-13(20)17(23)22-10-15-12(9-16(22)18(24)25)11-5-1-2-7-14(11)21-15/h1-2,5,7,13,16,21H,3-4,6,8-10,19-20H2,(H,24,25)/t13-,16-/m0/s1
InChIKeyIEXQBOXLENLLBE-BBRMVZONSA-N
XLogP0.96
TPSA125.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2,6-diaminohexanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2,6-diaminohexanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (CID 46201881) is (3S)-2-[(2S)-2,6-diaminohexanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2,6-diaminohexanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2,6-diaminohexanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is NCCCC[C@H](N)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(2S)-2,6-diaminohexanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is IEXQBOXLENLLBE-BBRMVZONSA-N. The full InChI is InChI=1S/C18H24N4O3/c19-8-4-3-6-13(20)17(23)22-10-15-12(9-16(22)18(24)25)11-5-1-2-7-14(11)21-15/h1-2,5,7,13,16,21H,3-4,6,8-10,19-20H2,(H,24,25)/t13-,16-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2,6-diaminohexanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
(3S)-2-[(2S)-2,6-diaminohexanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 344.42 g/mol, XLogP of 0.96, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2,6-diaminohexanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 46201881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).