2,3-dihydroxybutanedioic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine

C16H19NO6 — CID 53378885

IUPAC2,3-dihydroxybutanedioic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
SMILESC#CCN[C@H]1CCc2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C12H13N.C4H6O6/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;5-1(3(7)8)2(6)4(9)10/h1,3-6,12-13H,7-9H2;1-2,5-6H,(H,7,8)(H,9,10)/t12-;/m0./s1
InChIKeyCAKMZVFXFUQPIY-YDALLXLXSA-N
MW321.33 g/mol
LogP-0.23
Rot. Bonds5

About 2,3-dihydroxybutanedioic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine

2,3-dihydroxybutanedioic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine (PubChem CID 53378885) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
PubChem CID53378885
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name2,3-dihydroxybutanedioic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
SMILESC#CCN[C@H]1CCc2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C12H13N.C4H6O6/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;5-1(3(7)8)2(6)4(9)10/h1,3-6,12-13H,7-9H2;1-2,5-6H,(H,7,8)(H,9,10)/t12-;/m0./s1
InChIKeyCAKMZVFXFUQPIY-YDALLXLXSA-N
XLogP-0.23
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

butanedioic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 44611628
(Z)-but-2-enedioic acid;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 10266058
benzoic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 53379225
2-propylpentanoic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 174540330
(2S)-2-hydroxy-2-phenylacetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;triiodide;hydroiodide
CID 160805399
formic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 53378998
methanesulfonic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrate
CID 140668931
3-(2,3-dihydro-1H-inden-1-ylamino)-2-methylpropanoic acid
CID 43652106
2,3-dihydroxybutanedioic acid;[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate
CID 73033832
2,3-dihydroxybutanedioic acid;[(3R)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate
CID 11625965
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
CID 13100819
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid;hydrochloride
CID 22976313

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of 2,3-dihydroxybutanedioic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine (CID 53378885) is 2,3-dihydroxybutanedioic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine is C#CCN[C@H]1CCc2ccccc21.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The InChIKey is CAKMZVFXFUQPIY-YDALLXLXSA-N. The full InChI is InChI=1S/C12H13N.C4H6O6/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;5-1(3(7)8)2(6)4(9)10/h1,3-6,12-13H,7-9H2;1-2,5-6H,(H,7,8)(H,9,10)/t12-;/m0./s1.
What are the key properties of 2,3-dihydroxybutanedioic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
2,3-dihydroxybutanedioic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine has a molecular weight of 321.33 g/mol, XLogP of -0.23, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 53378885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).