2-[cyclopropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid

C15H18N2O3 — CID 104896313

IUPAC2-[cyclopropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)[C@@H]1Cc2ccccc2CN1)C1CC1
InChIInChI=1S/C15H18N2O3/c18-14(19)9-17(12-5-6-12)15(20)13-7-10-3-1-2-4-11(10)8-16-13/h1-4,12-13,16H,5-9H2,(H,18,19)/t13-/m0/s1
InChIKeyIOOXYBBBKLJWLT-ZDUSSCGKSA-N
MW274.32 g/mol
LogP0.78
Rot. Bonds4

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

2-[cyclopropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 104896313) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[cyclopropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid
PubChem CID104896313
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[cyclopropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)[C@@H]1Cc2ccccc2CN1)C1CC1
InChIInChI=1S/C15H18N2O3/c18-14(19)9-17(12-5-6-12)15(20)13-7-10-3-1-2-4-11(10)8-16-13/h1-4,12-13,16H,5-9H2,(H,18,19)/t13-/m0/s1
InChIKeyIOOXYBBBKLJWLT-ZDUSSCGKSA-N
XLogP0.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopropyl(2,3-dihydro-1H-indole-2-carbonyl)amino]acetic acid
CID 76894224
(3R)-N-(2-cyanoethyl)-N-cyclopropyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61157625
2-[propan-2-yl-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid
CID 61160671
N-cyclohexyl-N-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24692970
2-[2-methylpropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid
CID 103869274
azane;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 175030383
(3R)-N,N-bis(2-amino-2-oxoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 62921915
N-benzyl-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24711803
2-[cyclopropyl(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)amino]acetic acid
CID 65262150
N-ethyl-N-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43265856
N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43579071
(3S)-N-(2-methylpropyl)-N-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896257

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid (CID 104896313) is 2-[cyclopropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid is O=C(O)CN(C(=O)[C@@H]1Cc2ccccc2CN1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is IOOXYBBBKLJWLT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-14(19)9-17(12-5-6-12)15(20)13-7-10-3-1-2-4-11(10)8-16-13/h1-4,12-13,16H,5-9H2,(H,18,19)/t13-/m0/s1.
What are the key properties of 2-[cyclopropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid?
2-[cyclopropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 274.32 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 104896313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).