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

C18H23N3O3 — CID 46201885

IUPAC(3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O
InChIInChI=1S/C18H23N3O3/c1-3-10(2)16(19)17(22)21-9-14-12(8-15(21)18(23)24)11-6-4-5-7-13(11)20-14/h4-7,10,15-16,20H,3,8-9,19H2,1-2H3,(H,23,24)/t10-,15-,16-/m0/s1
InChIKeyJYCVGTDZHJZTMG-HNHYXYPQSA-N
MW329.40 g/mol
LogP1.88
Rot. Bonds4

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

(3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 46201885) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID46201885
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O
InChIInChI=1S/C18H23N3O3/c1-3-10(2)16(19)17(22)21-9-14-12(8-15(21)18(23)24)11-6-4-5-7-13(11)20-14/h4-7,10,15-16,20H,3,8-9,19H2,1-2H3,(H,23,24)/t10-,15-,16-/m0/s1
InChIKeyJYCVGTDZHJZTMG-HNHYXYPQSA-N
XLogP1.88
TPSA99.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.88
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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Related Compounds

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Ala-Trp
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(3S)-1H,2H,3H,4H,9H-pyrido(3,4-b)indole-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (CID 46201885) is (3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is CC[C@H](C)[C@H](N)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is JYCVGTDZHJZTMG-HNHYXYPQSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-3-10(2)16(19)17(22)21-9-14-12(8-15(21)18(23)24)11-6-4-5-7-13(11)20-14/h4-7,10,15-16,20H,3,8-9,19H2,1-2H3,(H,23,24)/t10-,15-,16-/m0/s1.
What are the key properties of (3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
(3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 46201885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).