5-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid

C15H20N2O3 — CID 103869585

IUPAC5-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C15H20N2O3/c18-14(19)7-3-4-8-16-15(20)13-9-11-5-1-2-6-12(11)10-17-13/h1-2,5-6,13,17H,3-4,7-10H2,(H,16,20)(H,18,19)/t13-/m0/s1
InChIKeyRQOJDJMBYYVIED-ZDUSSCGKSA-N
MW276.34 g/mol
LogP1.07
Rot. Bonds6

About 5-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid

5-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid (PubChem CID 103869585) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 5-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
PubChem CID103869585
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name5-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C15H20N2O3/c18-14(19)7-3-4-8-16-15(20)13-9-11-5-1-2-6-12(11)10-17-13/h1-2,5-6,13,17H,3-4,7-10H2,(H,16,20)(H,18,19)/t13-/m0/s1
InChIKeyRQOJDJMBYYVIED-ZDUSSCGKSA-N
XLogP1.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-(5-amino-5-oxopentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106235752
N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24699121
(3R)-N-(4-methylpentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61158740
N-(3-amino-3-oxopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43553630
(3R)-N-(3-cyanopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 62665883
N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4903679
(3R)-N-pent-4-ynyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106222105
ethyl 4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate
CID 104896592
(3S)-N-(3-sulfamoylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896423
(3S)-N-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 93451421
4-methyl-5-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 82014376
(2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 107836486

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid (CID 103869585) is 5-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid is O=C(O)CCCCNC(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of 5-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid?
The InChIKey is RQOJDJMBYYVIED-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O3/c18-14(19)7-3-4-8-16-15(20)13-9-11-5-1-2-6-12(11)10-17-13/h1-2,5-6,13,17H,3-4,7-10H2,(H,16,20)(H,18,19)/t13-/m0/s1.
What are the key properties of 5-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid?
5-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 103869585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).