(3S)-2-[(2S)-2,5-diamino-5-oxopentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

C17H20N4O4 — CID 46201882

IUPAC(3S)-2-[(2S)-2,5-diamino-5-oxopentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESNC(=O)CC[C@H](N)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O
InChIInChI=1S/C17H20N4O4/c18-11(5-6-15(19)22)16(23)21-8-13-10(7-14(21)17(24)25)9-3-1-2-4-12(9)20-13/h1-4,11,14,20H,5-8,18H2,(H2,19,22)(H,24,25)/t11-,14-/m0/s1
InChIKeyTUCHPOBQTRTDPT-FZMZJTMJSA-N
MW344.37 g/mol
LogP0.10
Rot. Bonds5

About (3S)-2-[(2S)-2,5-diamino-5-oxopentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

(3S)-2-[(2S)-2,5-diamino-5-oxopentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 46201882) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is (3S)-2-[(2S)-2,5-diamino-5-oxopentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2,5-diamino-5-oxopentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID46201882
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name(3S)-2-[(2S)-2,5-diamino-5-oxopentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESNC(=O)CC[C@H](N)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O
InChIInChI=1S/C17H20N4O4/c18-11(5-6-15(19)22)16(23)21-8-13-10(7-14(21)17(24)25)9-3-1-2-4-12(9)20-13/h1-4,11,14,20H,5-8,18H2,(H2,19,22)(H,24,25)/t11-,14-/m0/s1
InChIKeyTUCHPOBQTRTDPT-FZMZJTMJSA-N
XLogP0.10
TPSA142.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.10
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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Related Compounds

(3S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 46206426
(3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 57400765
4,4-dideuterio-3,9-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylic acid
CID 175928782
(3S)-2-[(2S)-2-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 107146674
(2S,3aR)-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole-2-carboxylic acid
CID 97297670
2-[(2S)-2-amino-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159605
(3R)-2-(2-amino-4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62473947
disodium;2-sulfidocarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 88644242
(3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 7020928
(3R)-2-(4-methoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 20640753
(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 7009906
benzyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 13375570

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2,5-diamino-5-oxopentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2,5-diamino-5-oxopentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (CID 46201882) is (3S)-2-[(2S)-2,5-diamino-5-oxopentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2,5-diamino-5-oxopentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2,5-diamino-5-oxopentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is NC(=O)CC[C@H](N)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(2S)-2,5-diamino-5-oxopentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is TUCHPOBQTRTDPT-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H20N4O4/c18-11(5-6-15(19)22)16(23)21-8-13-10(7-14(21)17(24)25)9-3-1-2-4-12(9)20-13/h1-4,11,14,20H,5-8,18H2,(H2,19,22)(H,24,25)/t11-,14-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2,5-diamino-5-oxopentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
(3S)-2-[(2S)-2,5-diamino-5-oxopentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 0.10, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2,5-diamino-5-oxopentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 46201882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).