(2-aminoacetyl) propanoate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol

C11H23NO9 — CID 176891819

IUPAC(2-aminoacetyl) propanoate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
SMILESCCC(=O)OC(=O)CN.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C6H14O6.C5H9NO3/c7-1-3(9)5(11)6(12)4(10)2-8;1-2-4(7)9-5(8)3-6/h3-12H,1-2H2;2-3,6H2,1H3/t3-,4+,5-,6-;/m1./s1
InChIKeyAXDFXENCQHHMKG-VFQQELCFSA-N
MW313.30 g/mol
LogP-4.16
Rot. Bonds7

About (2-aminoacetyl) propanoate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol

(2-aminoacetyl) propanoate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (PubChem CID 176891819) has the molecular formula C11H23NO9 and a molecular weight of 313.30 g/mol. Its IUPAC name is (2-aminoacetyl) propanoate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2-aminoacetyl) propanoate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
PubChem CID176891819
Molecular FormulaC11H23NO9
Molecular Weight313.30 g/mol
Exact Mass313.14
IUPAC Name(2-aminoacetyl) propanoate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
SMILESCCC(=O)OC(=O)CN.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C6H14O6.C5H9NO3/c7-1-3(9)5(11)6(12)4(10)2-8;1-2-4(7)9-5(8)3-6/h3-12H,1-2H2;2-3,6H2,1H3/t3-,4+,5-,6-;/m1./s1
InChIKeyAXDFXENCQHHMKG-VFQQELCFSA-N
XLogP-4.16
TPSA190.77 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.30
LogP ≤ 5-4.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2-aminoacetyl) propanoate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol with MolForge

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Related Compounds

[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propanoyloxyhexyl] propanoate
CID 54349209
tris((2R,3S,4R,5R)-2-(2-aminoacetyl)oxy-3,4,5,6-tetrahydroxyhexanoate);iron(3+)
CID 22813177
(2-aminoacetyl) 2,3-dihydroxypropanoate
CID 163363613
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
ethyl (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218813
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218815
pentanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 135149070
[(2R,3S,4S,5S)-1,2,5,6-tetrahydroxy-4-propanoyloxyhexan-3-yl] propanoate
CID 102116279
ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 54186591
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
acetic acid;(2-aminoacetyl) 2-aminoacetate
CID 174797660
sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 173465428

Frequently Asked Questions

What is the IUPAC name of (2-aminoacetyl) propanoate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol?
The IUPAC name of (2-aminoacetyl) propanoate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (CID 176891819) is (2-aminoacetyl) propanoate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2-aminoacetyl) propanoate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2-aminoacetyl) propanoate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol is CCC(=O)OC(=O)CN.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2-aminoacetyl) propanoate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol?
The InChIKey is AXDFXENCQHHMKG-VFQQELCFSA-N. The full InChI is InChI=1S/C6H14O6.C5H9NO3/c7-1-3(9)5(11)6(12)4(10)2-8;1-2-4(7)9-5(8)3-6/h3-12H,1-2H2;2-3,6H2,1H3/t3-,4+,5-,6-;/m1./s1.
What are the key properties of (2-aminoacetyl) propanoate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol?
(2-aminoacetyl) propanoate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol has a molecular weight of 313.30 g/mol, XLogP of -4.16, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminoacetyl) propanoate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 176891819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).