(2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoic acid

C4H8N2O4 — CID 69029304

IUPAC(2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoic acid
SMILESNC(=O)[C@@](N)(CO)C(=O)O
InChIInChI=1S/C4H8N2O4/c5-2(8)4(6,1-7)3(9)10/h7H,1,6H2,(H2,5,8)(H,9,10)/t4-/m0/s1
InChIKeyIRYXRDFUBXQCNT-BYPYZUCNSA-N
MW148.12 g/mol
LogP-2.75
Rot. Bonds3

About (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoic acid

(2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoic acid (PubChem CID 69029304) has the molecular formula C4H8N2O4 and a molecular weight of 148.12 g/mol. Its IUPAC name is (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoic acid
PubChem CID69029304
Molecular FormulaC4H8N2O4
Molecular Weight148.12 g/mol
Exact Mass148.05
IUPAC Name(2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoic acid
SMILESNC(=O)[C@@](N)(CO)C(=O)O
InChIInChI=1S/C4H8N2O4/c5-2(8)4(6,1-7)3(9)10/h7H,1,6H2,(H2,5,8)(H,9,10)/t4-/m0/s1
InChIKeyIRYXRDFUBXQCNT-BYPYZUCNSA-N
XLogP-2.75
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.12
LogP ≤ 5-2.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-diamino-2-(methoxymethyl)-3-oxopropanoic acid
CID 174849026
(2R)-2-amino-2-carbamoyl-4-methylpent-4-enoic acid
CID 62705599
tert-butyl (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoate
CID 139899939
(2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 123944399
(2R)-2,3-diamino-2-benzyl-3-oxopropanoic acid
CID 62705603
calcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate
CID 175275826
2-amino-2-fluoro-3-hydroxypropanoic acid
CID 156746245
(2R)-2,5-diamino-5-oxo-2-propanoylpentanoic acid
CID 57321719
(2R,4S)-2,4,8-triamino-2-(hydroxymethyl)-3-oxooctanoic acid
CID 141082630
2-amino-2-methylpropan-1-ol;carbonic acid
CID 21330274
(2S)-2-amino-2-(hydroxymethyl)-3-sulfanylpropanoic acid
CID 87481343
2,3-diamino-2-(aminomethyl)-3-iminopropanoic acid
CID 123261205

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoic acid?
The IUPAC name of (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoic acid (CID 69029304) is (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoic acid.
What is the SMILES notation for (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoic acid?
The canonical SMILES for (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoic acid is NC(=O)[C@@](N)(CO)C(=O)O.
What is the InChIKey of (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoic acid?
The InChIKey is IRYXRDFUBXQCNT-BYPYZUCNSA-N. The full InChI is InChI=1S/C4H8N2O4/c5-2(8)4(6,1-7)3(9)10/h7H,1,6H2,(H2,5,8)(H,9,10)/t4-/m0/s1.
What are the key properties of (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoic acid?
(2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoic acid has a molecular weight of 148.12 g/mol, XLogP of -2.75, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoic acid is sourced from PubChem (CID 69029304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).