(2R)-2-(1,3-dihydroisoindole-2-carbonylamino)pentanoic acid

C14H18N2O3 — CID 107566796

IUPAC(2R)-2-(1,3-dihydroisoindole-2-carbonylamino)pentanoic acid
SMILESCCC[C@@H](NC(=O)N1Cc2ccccc2C1)C(=O)O
InChIInChI=1S/C14H18N2O3/c1-2-5-12(13(17)18)15-14(19)16-8-10-6-3-4-7-11(10)9-16/h3-4,6-7,12H,2,5,8-9H2,1H3,(H,15,19)(H,17,18)/t12-/m1/s1
InChIKeyQXLQUHWSMSFHOM-GFCCVEGCSA-N
MW262.31 g/mol
LogP1.97
Rot. Bonds4

About (2R)-2-(1,3-dihydroisoindole-2-carbonylamino)pentanoic acid

(2R)-2-(1,3-dihydroisoindole-2-carbonylamino)pentanoic acid (PubChem CID 107566796) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (2R)-2-(1,3-dihydroisoindole-2-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2R)-2-(1,3-dihydroisoindole-2-carbonylamino)pentanoic acid
PubChem CID107566796
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(2R)-2-(1,3-dihydroisoindole-2-carbonylamino)pentanoic acid
SMILESCCC[C@@H](NC(=O)N1Cc2ccccc2C1)C(=O)O
InChIInChI=1S/C14H18N2O3/c1-2-5-12(13(17)18)15-14(19)16-8-10-6-3-4-7-11(10)9-16/h3-4,6-7,12H,2,5,8-9H2,1H3,(H,15,19)(H,17,18)/t12-/m1/s1
InChIKeyQXLQUHWSMSFHOM-GFCCVEGCSA-N
XLogP1.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid
CID 107566072
(2R)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)pentanoic acid
CID 107566939
(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-hydroxybutanoic acid
CID 107825907
(2S)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]pentanoic acid
CID 107567840
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid
CID 107565857
2-(3,6-dihydro-2H-pyridine-1-carbonylamino)pentanoic acid
CID 114411673
(2R)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)pentanoic acid
CID 107567733
(2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]hexanoic acid
CID 120614459
(2R)-2-[(3-propylpyrrolidine-1-carbonyl)amino]pentanoic acid
CID 107567557
(2R)-2-[(3-aminopyrrolidine-1-carbonyl)amino]pentanoic acid
CID 107566773
(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)hexanoic acid
CID 107145271
2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]pentanoic acid
CID 103536440

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-dihydroisoindole-2-carbonylamino)pentanoic acid?
The IUPAC name of (2R)-2-(1,3-dihydroisoindole-2-carbonylamino)pentanoic acid (CID 107566796) is (2R)-2-(1,3-dihydroisoindole-2-carbonylamino)pentanoic acid.
What is the SMILES notation for (2R)-2-(1,3-dihydroisoindole-2-carbonylamino)pentanoic acid?
The canonical SMILES for (2R)-2-(1,3-dihydroisoindole-2-carbonylamino)pentanoic acid is CCC[C@@H](NC(=O)N1Cc2ccccc2C1)C(=O)O.
What is the InChIKey of (2R)-2-(1,3-dihydroisoindole-2-carbonylamino)pentanoic acid?
The InChIKey is QXLQUHWSMSFHOM-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-2-5-12(13(17)18)15-14(19)16-8-10-6-3-4-7-11(10)9-16/h3-4,6-7,12H,2,5,8-9H2,1H3,(H,15,19)(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-2-(1,3-dihydroisoindole-2-carbonylamino)pentanoic acid?
(2R)-2-(1,3-dihydroisoindole-2-carbonylamino)pentanoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-dihydroisoindole-2-carbonylamino)pentanoic acid is sourced from PubChem (CID 107566796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).