2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-pyridin-3-ylpropanoate

C13H18N2O8 — CID 158321669

IUPAC2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-pyridin-3-ylpropanoate
SMILESCOC(=O)C[C@H](N)c1cccnc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C9H12N2O2.C4H6O6/c1-13-9(12)5-8(10)7-3-2-4-11-6-7;5-1(3(7)8)2(6)4(9)10/h2-4,6,8H,5,10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t8-;/m0./s1
InChIKeyGOXPFQYUOCJVKH-QRPNPIFTSA-N
MW330.29 g/mol
LogP-1.48
Rot. Bonds6

About 2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-pyridin-3-ylpropanoate

2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-pyridin-3-ylpropanoate (PubChem CID 158321669) has the molecular formula C13H18N2O8 and a molecular weight of 330.29 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-pyridin-3-ylpropanoate
PubChem CID158321669
Molecular FormulaC13H18N2O8
Molecular Weight330.29 g/mol
Exact Mass330.11
IUPAC Name2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-pyridin-3-ylpropanoate
SMILESCOC(=O)C[C@H](N)c1cccnc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C9H12N2O2.C4H6O6/c1-13-9(12)5-8(10)7-3-2-4-11-6-7;5-1(3(7)8)2(6)4(9)10/h2-4,6,8H,5,10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t8-;/m0./s1
InChIKeyGOXPFQYUOCJVKH-QRPNPIFTSA-N
XLogP-1.48
TPSA180.27 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 5-1.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(4R)-4-amino-4-pyridin-3-ylbutan-2-one;(2R,3S)-2,3-dihydroxybutanedioic acid;methane;sulfane
CID 160853710
ethyl (3S)-3-amino-3-pyridin-3-ylpropanoate;dihydrochloride
CID 44891224
methyl (5S)-5-amino-5-pyridin-3-ylpentanoate
CID 52951908
methyl 4-amino-3-pyridin-3-ylhexanoate
CID 66097725
(4S)-4-amino-4-pyridin-3-ylbutan-2-one
CID 59038480
3-amino-3-pyridin-3-ylpropanamide;methanamine
CID 144589077
3-amino-N',N'-dimethyl-3-pyridin-3-ylpropanehydrazide
CID 116850071
methyl 3-(1-pyridin-3-ylethylamino)butanoate
CID 43537085
methyl 3-amino-3-pyrimidin-5-ylpropanoate
CID 162342005
3-amino-N-cyclopropyl-3-pyridin-3-ylpropanamide
CID 82077122
3-amino-N-methoxy-N-methyl-3-pyridin-3-ylpropanamide;dihydrochloride
CID 87951167
methyl 3-(propan-2-ylamino)-3-pyridin-3-ylpropanoate
CID 140629631

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-pyridin-3-ylpropanoate?
The IUPAC name of 2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-pyridin-3-ylpropanoate (CID 158321669) is 2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-pyridin-3-ylpropanoate.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-pyridin-3-ylpropanoate?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-pyridin-3-ylpropanoate is COC(=O)C[C@H](N)c1cccnc1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-pyridin-3-ylpropanoate?
The InChIKey is GOXPFQYUOCJVKH-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H12N2O2.C4H6O6/c1-13-9(12)5-8(10)7-3-2-4-11-6-7;5-1(3(7)8)2(6)4(9)10/h2-4,6,8H,5,10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t8-;/m0./s1.
What are the key properties of 2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-pyridin-3-ylpropanoate?
2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-pyridin-3-ylpropanoate has a molecular weight of 330.29 g/mol, XLogP of -1.48, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 158321669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).