2-[[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]methyl]butanoic acid

C14H18N2O3 — CID 65224491

IUPAC2-[[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)[C@@H]1Cc2ccccc2N1)C(=O)O
InChIInChI=1S/C14H18N2O3/c1-2-9(14(18)19)8-15-13(17)12-7-10-5-3-4-6-11(10)16-12/h3-6,9,12,16H,2,7-8H2,1H3,(H,15,17)(H,18,19)/t9?,12-/m0/s1
InChIKeyAVAXLUDOLDBCMG-ACGXKRRESA-N
MW262.31 g/mol
LogP1.25
Rot. Bonds5

About 2-[[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]methyl]butanoic acid

2-[[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]methyl]butanoic acid (PubChem CID 65224491) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]methyl]butanoic acid
PubChem CID65224491
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-[[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)[C@@H]1Cc2ccccc2N1)C(=O)O
InChIInChI=1S/C14H18N2O3/c1-2-9(14(18)19)8-15-13(17)12-7-10-5-3-4-6-11(10)16-12/h3-6,9,12,16H,2,7-8H2,1H3,(H,15,17)(H,18,19)/t9?,12-/m0/s1
InChIKeyAVAXLUDOLDBCMG-ACGXKRRESA-N
XLogP1.25
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,3-dihydro-1H-indole-2-carbonylamino)methyl]butanoic acid
CID 77061382
3-(2,3-dihydro-1H-indole-2-carbonylamino)-2-methylpropanoic acid
CID 54462725
3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-2-hydroxypropanoic acid
CID 66167597
3-[(2,3-dihydro-1H-indole-2-carbonylamino)methyl]pentanoic acid
CID 81072634
(2S)-N-(2,3-dimethylbutyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 64599096
(2S)-N-(4-hydroxy-2-methylbutyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 66089072
methyl 3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-2-hydroxypropanoate
CID 107222792
(2R)-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]propanoic acid
CID 54991181
(2S)-N-(3-ethylpentan-2-yl)-2,3-dihydro-1H-indole-2-carboxamide
CID 63843181
(2S)-N-pentyl-2,3-dihydro-1H-indole-2-carboxamide
CID 61148939
3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]propanoic acid
CID 61157648
(2S)-N-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 65106564

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]methyl]butanoic acid?
The IUPAC name of 2-[[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]methyl]butanoic acid (CID 65224491) is 2-[[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-[[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]methyl]butanoic acid is CCC(CNC(=O)[C@@H]1Cc2ccccc2N1)C(=O)O.
What is the InChIKey of 2-[[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]methyl]butanoic acid?
The InChIKey is AVAXLUDOLDBCMG-ACGXKRRESA-N. The full InChI is InChI=1S/C14H18N2O3/c1-2-9(14(18)19)8-15-13(17)12-7-10-5-3-4-6-11(10)16-12/h3-6,9,12,16H,2,7-8H2,1H3,(H,15,17)(H,18,19)/t9?,12-/m0/s1.
What are the key properties of 2-[[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]methyl]butanoic acid?
2-[[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]methyl]butanoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]methyl]butanoic acid is sourced from PubChem (CID 65224491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).