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

C12H14N2O3 — CID 61157648

IUPAC3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@@H]1Cc2ccccc2N1
InChIInChI=1S/C12H14N2O3/c15-11(16)5-6-13-12(17)10-7-8-3-1-2-4-9(8)14-10/h1-4,10,14H,5-7H2,(H,13,17)(H,15,16)/t10-/m0/s1
InChIKeyOZCKIEJMZRTHSB-JTQLQIEISA-N
MW234.25 g/mol
LogP0.61
Rot. Bonds4

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

3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]propanoic acid (PubChem CID 61157648) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]propanoic acid
PubChem CID61157648
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@@H]1Cc2ccccc2N1
InChIInChI=1S/C12H14N2O3/c15-11(16)5-6-13-12(17)10-7-8-3-1-2-4-9(8)14-10/h1-4,10,14H,5-7H2,(H,13,17)(H,15,16)/t10-/m0/s1
InChIKeyOZCKIEJMZRTHSB-JTQLQIEISA-N
XLogP0.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]propanoate;hydrochloride
CID 67874407
N-(4-hydroxybutyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 106842127
(2S)-N-pentyl-2,3-dihydro-1H-indole-2-carboxamide
CID 61148939
N-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 76947537
N-(3-methoxypropyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 76892809
N-pent-4-enyl-2,3-dihydro-1H-indole-2-carboxamide
CID 114264870
(2S)-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 63957351
(2S)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 61147921
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
(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)pentanedioic acid
CID 80563771
(2S)-N-(3-ethoxypropyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 61148271

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]propanoic acid (CID 61157648) is 3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)[C@@H]1Cc2ccccc2N1.
What is the InChIKey of 3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]propanoic acid?
The InChIKey is OZCKIEJMZRTHSB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2O3/c15-11(16)5-6-13-12(17)10-7-8-3-1-2-4-9(8)14-10/h1-4,10,14H,5-7H2,(H,13,17)(H,15,16)/t10-/m0/s1.
What are the key properties of 3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]propanoic acid?
3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]propanoic acid has a molecular weight of 234.25 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 61157648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).