2-[4-oxo-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butyl]propanedioic acid

C13H21NO10 — CID 11854164

IUPAC2-[4-oxo-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butyl]propanedioic acid
SMILESO=C(CCCC(C(=O)O)C(=O)O)NC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H21NO10/c15-7(3-1-2-5(11(19)20)12(21)22)14-4-6-8(16)9(17)10(18)13(23)24-6/h5-6,8-10,13,16-18,23H,1-4H2,(H,14,15)(H,19,20)(H,21,22)/t6-,8-,9+,10-,13?/m1/s1
InChIKeyHTRMABWZDVZCHA-SKDQVZBRSA-N
MW351.31 g/mol
LogP-3.14
Rot. Bonds8

About 2-[4-oxo-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butyl]propanedioic acid

2-[4-oxo-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butyl]propanedioic acid (PubChem CID 11854164) has the molecular formula C13H21NO10 and a molecular weight of 351.31 g/mol. Its IUPAC name is 2-[4-oxo-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butyl]propanedioic acid.

Molecular Properties

Compound Name2-[4-oxo-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butyl]propanedioic acid
PubChem CID11854164
Molecular FormulaC13H21NO10
Molecular Weight351.31 g/mol
Exact Mass351.12
IUPAC Name2-[4-oxo-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butyl]propanedioic acid
SMILESO=C(CCCC(C(=O)O)C(=O)O)NC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H21NO10/c15-7(3-1-2-5(11(19)20)12(21)22)14-4-6-8(16)9(17)10(18)13(23)24-6/h5-6,8-10,13,16-18,23H,1-4H2,(H,14,15)(H,19,20)(H,21,22)/t6-,8-,9+,10-,13?/m1/s1
InChIKeyHTRMABWZDVZCHA-SKDQVZBRSA-N
XLogP-3.14
TPSA193.85 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.31
LogP ≤ 5-3.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[4-oxo-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butyl]propanedioic acid with MolForge

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Related Compounds

azane;2-[4-oxo-4-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butyl]propanedioate;platinum(2+)
CID 11854160
5-[[(2S)-3,6-dihydroxy-1-oxo-1-[[(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]hexan-2-yl]amino]-5-oxopentanoic acid
CID 10622864
5-[[4-hydroxy-2-(hydroxymethyl)-1-oxo-1-[[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butan-2-yl]amino]-5-oxopentanoic acid
CID 46842730
(2R,3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;oxalic acid
CID 11572561
N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanamide
CID 11708716
5-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylamino]-2-methyl-5-oxopentanoic acid
CID 139211942
acetic acid;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67893227
2-[[(14S)-15-methyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoyl]amino]acetic acid
CID 71697805
2-[(2S,3R,4S,5S,6S)-2-[(2R,3S,4R,5S,6R)-6-[(11-aminoundecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid
CID 46842504
(2R,3S,4S,5S,6R)-6-(2,2-dihydroxyethyl)oxane-2,3,4,5-tetrol
CID 97302383
[4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butyl]-triphenylphosphanium
CID 101349422
(2S,3S,4S,5R,6R)-6-[(2-methylpropylamino)methyl]oxane-2,3,4,5-tetrol
CID 56634119

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butyl]propanedioic acid?
The IUPAC name of 2-[4-oxo-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butyl]propanedioic acid (CID 11854164) is 2-[4-oxo-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butyl]propanedioic acid.
What is the SMILES notation for 2-[4-oxo-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butyl]propanedioic acid?
The canonical SMILES for 2-[4-oxo-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butyl]propanedioic acid is O=C(CCCC(C(=O)O)C(=O)O)NC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-[4-oxo-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butyl]propanedioic acid?
The InChIKey is HTRMABWZDVZCHA-SKDQVZBRSA-N. The full InChI is InChI=1S/C13H21NO10/c15-7(3-1-2-5(11(19)20)12(21)22)14-4-6-8(16)9(17)10(18)13(23)24-6/h5-6,8-10,13,16-18,23H,1-4H2,(H,14,15)(H,19,20)(H,21,22)/t6-,8-,9+,10-,13?/m1/s1.
What are the key properties of 2-[4-oxo-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butyl]propanedioic acid?
2-[4-oxo-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butyl]propanedioic acid has a molecular weight of 351.31 g/mol, XLogP of -3.14, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butyl]propanedioic acid is sourced from PubChem (CID 11854164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).