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

C12H14N2O4 — CID 66167597

IUPAC3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-2-hydroxypropanoic acid
SMILESO=C(O)C(O)CNC(=O)[C@@H]1Cc2ccccc2N1
InChIInChI=1S/C12H14N2O4/c15-10(12(17)18)6-13-11(16)9-5-7-3-1-2-4-8(7)14-9/h1-4,9-10,14-15H,5-6H2,(H,13,16)(H,17,18)/t9-,10?/m0/s1
InChIKeyQNHLJZUWRQKCDO-RGURZIINSA-N
MW250.25 g/mol
LogP-0.42
Rot. Bonds4

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

3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-2-hydroxypropanoic acid (PubChem CID 66167597) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-2-hydroxypropanoic acid
PubChem CID66167597
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-2-hydroxypropanoic acid
SMILESO=C(O)C(O)CNC(=O)[C@@H]1Cc2ccccc2N1
InChIInChI=1S/C12H14N2O4/c15-10(12(17)18)6-13-11(16)9-5-7-3-1-2-4-8(7)14-9/h1-4,9-10,14-15H,5-6H2,(H,13,16)(H,17,18)/t9-,10?/m0/s1
InChIKeyQNHLJZUWRQKCDO-RGURZIINSA-N
XLogP-0.42
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydro-1H-indole-2-carbonylamino)-2-methylpropanoic acid
CID 54462725
methyl 3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-2-hydroxypropanoate
CID 107222792
2-[[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]methyl]butanoic acid
CID 65224491
2-[(2,3-dihydro-1H-indole-2-carbonylamino)methyl]butanoic acid
CID 77061382
(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
3-[(2,3-dihydro-1H-indole-2-carbonylamino)methyl]pentanoic acid
CID 81072634
3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]propanoic acid
CID 61157648
(2R)-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]propanoic acid
CID 54991181
(2S)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 61147921
(2S)-N-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 65106564
N-hydroxy-2,3-dihydro-1H-indole-2-carboxamide
CID 77014605

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-2-hydroxypropanoic acid (CID 66167597) is 3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-2-hydroxypropanoic acid is O=C(O)C(O)CNC(=O)[C@@H]1Cc2ccccc2N1.
What is the InChIKey of 3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-2-hydroxypropanoic acid?
The InChIKey is QNHLJZUWRQKCDO-RGURZIINSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-10(12(17)18)6-13-11(16)9-5-7-3-1-2-4-8(7)14-9/h1-4,9-10,14-15H,5-6H2,(H,13,16)(H,17,18)/t9-,10?/m0/s1.
What are the key properties of 3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-2-hydroxypropanoic acid?
3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-2-hydroxypropanoic acid has a molecular weight of 250.25 g/mol, XLogP of -0.42, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 66167597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).