2-amino-3,3-dihydroxypropanoic acid;(2S,3S)-2-amino-3-(hydroxymethyl)pentanoic acid

C9H20N2O7 — CID 175339393

IUPAC2-amino-3,3-dihydroxypropanoic acid;(2S,3S)-2-amino-3-(hydroxymethyl)pentanoic acid
SMILESCC[C@H](CO)[C@H](N)C(=O)O.NC(C(=O)O)C(O)O
InChIInChI=1S/C6H13NO3.C3H7NO4/c1-2-4(3-8)5(7)6(9)10;4-1(2(5)6)3(7)8/h4-5,8H,2-3,7H2,1H3,(H,9,10);1-2,5-6H,4H2,(H,7,8)/t4-,5+;/m1./s1
InChIKeyPBMNUSZGBCMCJI-JBUOLDKXSA-N
MW268.27 g/mol
LogP-2.87
Rot. Bonds6

About 2-amino-3,3-dihydroxypropanoic acid;(2S,3S)-2-amino-3-(hydroxymethyl)pentanoic acid

2-amino-3,3-dihydroxypropanoic acid;(2S,3S)-2-amino-3-(hydroxymethyl)pentanoic acid (PubChem CID 175339393) has the molecular formula C9H20N2O7 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-amino-3,3-dihydroxypropanoic acid;(2S,3S)-2-amino-3-(hydroxymethyl)pentanoic acid.

Molecular Properties

Compound Name2-amino-3,3-dihydroxypropanoic acid;(2S,3S)-2-amino-3-(hydroxymethyl)pentanoic acid
PubChem CID175339393
Molecular FormulaC9H20N2O7
Molecular Weight268.27 g/mol
Exact Mass268.13
IUPAC Name2-amino-3,3-dihydroxypropanoic acid;(2S,3S)-2-amino-3-(hydroxymethyl)pentanoic acid
SMILESCC[C@H](CO)[C@H](N)C(=O)O.NC(C(=O)O)C(O)O
InChIInChI=1S/C6H13NO3.C3H7NO4/c1-2-4(3-8)5(7)6(9)10;4-1(2(5)6)3(7)8/h4-5,8H,2-3,7H2,1H3,(H,9,10);1-2,5-6H,4H2,(H,7,8)/t4-,5+;/m1./s1
InChIKeyPBMNUSZGBCMCJI-JBUOLDKXSA-N
XLogP-2.87
TPSA187.33 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.27
LogP ≤ 5-2.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-ethylpentanoic acid
CID 10125066
2-amino-3-(chloromethyl)pentanoic acid
CID 73155703
(2S,3S)-2-amino-3-(hydroxymethyl)pentanoic acid;(2R)-2-hydroxypyrrolidine-2-carboxylic acid
CID 175476813
(2S)-2-amino-3-hydroxypentanoic acid;hydrochloride
CID 87786903
(2R)-2-amino-3-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 175588467
2-(1-hydroxybutan-2-yl)-3-methylbutanedioic acid
CID 58321162
2,3-diaminopentanoic acid
CID 22719142
bis((2S,3S)-2-amino-3-methylpentanoic acid);formaldehyde
CID 174851375
(2S,3S)-2-amino-3-methylpentanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 86617048
(2S,3S)-2-(15N)azanyl-3-methylpentanoic acid
CID 10678279
(2S,3S)-2-amino-3-(113C)methylpentanoic acid
CID 10606774
(2S,3S)-2-amino-3-methylpentanoic acid;2-methylbutan-1-ol
CID 90040731

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3-dihydroxypropanoic acid;(2S,3S)-2-amino-3-(hydroxymethyl)pentanoic acid?
The IUPAC name of 2-amino-3,3-dihydroxypropanoic acid;(2S,3S)-2-amino-3-(hydroxymethyl)pentanoic acid (CID 175339393) is 2-amino-3,3-dihydroxypropanoic acid;(2S,3S)-2-amino-3-(hydroxymethyl)pentanoic acid.
What is the SMILES notation for 2-amino-3,3-dihydroxypropanoic acid;(2S,3S)-2-amino-3-(hydroxymethyl)pentanoic acid?
The canonical SMILES for 2-amino-3,3-dihydroxypropanoic acid;(2S,3S)-2-amino-3-(hydroxymethyl)pentanoic acid is CC[C@H](CO)[C@H](N)C(=O)O.NC(C(=O)O)C(O)O.
What is the InChIKey of 2-amino-3,3-dihydroxypropanoic acid;(2S,3S)-2-amino-3-(hydroxymethyl)pentanoic acid?
The InChIKey is PBMNUSZGBCMCJI-JBUOLDKXSA-N. The full InChI is InChI=1S/C6H13NO3.C3H7NO4/c1-2-4(3-8)5(7)6(9)10;4-1(2(5)6)3(7)8/h4-5,8H,2-3,7H2,1H3,(H,9,10);1-2,5-6H,4H2,(H,7,8)/t4-,5+;/m1./s1.
What are the key properties of 2-amino-3,3-dihydroxypropanoic acid;(2S,3S)-2-amino-3-(hydroxymethyl)pentanoic acid?
2-amino-3,3-dihydroxypropanoic acid;(2S,3S)-2-amino-3-(hydroxymethyl)pentanoic acid has a molecular weight of 268.27 g/mol, XLogP of -2.87, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3-dihydroxypropanoic acid;(2S,3S)-2-amino-3-(hydroxymethyl)pentanoic acid is sourced from PubChem (CID 175339393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).