(2S)-2-[(2,2-dihydroxyacetyl)amino]-3-hydroxypropanoic acid

C5H9NO6 — CID 175753352

IUPAC(2S)-2-[(2,2-dihydroxyacetyl)amino]-3-hydroxypropanoic acid
SMILESO=C(N[C@@H](CO)C(=O)O)C(O)O
InChIInChI=1S/C5H9NO6/c7-1-2(4(9)10)6-3(8)5(11)12/h2,5,7,11-12H,1H2,(H,6,8)(H,9,10)/t2-/m0/s1
InChIKeyLAKUVIYGAZAROW-REOHCLBHSA-N
MW179.13 g/mol
LogP-3.14
Rot. Bonds4

About (2S)-2-[(2,2-dihydroxyacetyl)amino]-3-hydroxypropanoic acid

(2S)-2-[(2,2-dihydroxyacetyl)amino]-3-hydroxypropanoic acid (PubChem CID 175753352) has the molecular formula C5H9NO6 and a molecular weight of 179.13 g/mol. Its IUPAC name is (2S)-2-[(2,2-dihydroxyacetyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,2-dihydroxyacetyl)amino]-3-hydroxypropanoic acid
PubChem CID175753352
Molecular FormulaC5H9NO6
Molecular Weight179.13 g/mol
Exact Mass179.04
IUPAC Name(2S)-2-[(2,2-dihydroxyacetyl)amino]-3-hydroxypropanoic acid
SMILESO=C(N[C@@H](CO)C(=O)O)C(O)O
InChIInChI=1S/C5H9NO6/c7-1-2(4(9)10)6-3(8)5(11)12/h2,5,7,11-12H,1H2,(H,6,8)(H,9,10)/t2-/m0/s1
InChIKeyLAKUVIYGAZAROW-REOHCLBHSA-N
XLogP-3.14
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.13
LogP ≤ 5-3.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxypropanoic acid
CID 44630224
(3S)-3-amino-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 22823992
3-hydroxy-2-(phosphanylcarbonylamino)propanoic acid
CID 178076766
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 145458197
(2S)-2-[[(2S)-2-[[(2R)-2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 87620003
(2R)-2-[[(2S)-2-aminobutanoyl]amino]-3-hydroxypropanoic acid
CID 80750694
2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18221139
(2S)-3-hydroxy-2-(2-methylpentanoylamino)propanoic acid
CID 61151739
(2S)-2-[[(2R)-2-(deuterioamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 141123812
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 145434364
(2S)-2-(2-acetamidopropanoylamino)-3-hydroxypropanoic acid
CID 61153507
2-acetamido-3-hydroxypropanoic acid;sulfane
CID 175323357

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,2-dihydroxyacetyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(2,2-dihydroxyacetyl)amino]-3-hydroxypropanoic acid (CID 175753352) is (2S)-2-[(2,2-dihydroxyacetyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2,2-dihydroxyacetyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(2,2-dihydroxyacetyl)amino]-3-hydroxypropanoic acid is O=C(N[C@@H](CO)C(=O)O)C(O)O.
What is the InChIKey of (2S)-2-[(2,2-dihydroxyacetyl)amino]-3-hydroxypropanoic acid?
The InChIKey is LAKUVIYGAZAROW-REOHCLBHSA-N. The full InChI is InChI=1S/C5H9NO6/c7-1-2(4(9)10)6-3(8)5(11)12/h2,5,7,11-12H,1H2,(H,6,8)(H,9,10)/t2-/m0/s1.
What are the key properties of (2S)-2-[(2,2-dihydroxyacetyl)amino]-3-hydroxypropanoic acid?
(2S)-2-[(2,2-dihydroxyacetyl)amino]-3-hydroxypropanoic acid has a molecular weight of 179.13 g/mol, XLogP of -3.14, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,2-dihydroxyacetyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175753352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).