(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)oxy-propanoylamino]propanoic acid

C13H15NO7 — CID 150628336

IUPAC(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)oxy-propanoylamino]propanoic acid
SMILESCCC(=O)N(OC(=O)c1ccccc1O)[C@@H](CO)C(=O)O
InChIInChI=1S/C13H15NO7/c1-2-11(17)14(9(7-15)12(18)19)21-13(20)8-5-3-4-6-10(8)16/h3-6,9,15-16H,2,7H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyIXIVROGDONAPRE-VIFPVBQESA-N
MW297.26 g/mol
LogP0.15
Rot. Bonds5

About (2S)-3-hydroxy-2-[(2-hydroxybenzoyl)oxy-propanoylamino]propanoic acid

(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)oxy-propanoylamino]propanoic acid (PubChem CID 150628336) has the molecular formula C13H15NO7 and a molecular weight of 297.26 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(2-hydroxybenzoyl)oxy-propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)oxy-propanoylamino]propanoic acid
PubChem CID150628336
Molecular FormulaC13H15NO7
Molecular Weight297.26 g/mol
Exact Mass297.08
IUPAC Name(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)oxy-propanoylamino]propanoic acid
SMILESCCC(=O)N(OC(=O)c1ccccc1O)[C@@H](CO)C(=O)O
InChIInChI=1S/C13H15NO7/c1-2-11(17)14(9(7-15)12(18)19)21-13(20)8-5-3-4-6-10(8)16/h3-6,9,15-16H,2,7H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyIXIVROGDONAPRE-VIFPVBQESA-N
XLogP0.15
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[acetyl-(2-chlorobenzoyl)oxyamino]-3-hydroxypropanoic acid
CID 172794810
(2S)-2-[(2-chlorobenzoyl)oxy-methylamino]-3-hydroxypropanoic acid
CID 151949234
(2-hydroxybenzoyl)oxy-(1-phenylethyl)carbamic acid
CID 57112618
2-[benzoyl(propanoyl)amino]-3-hydroxypropanoic acid
CID 70817401
1-phenylpropyl 2-hydroxybenzoate
CID 101286985
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
1,3-dihydroxypropan-2-yl 2-hydroxybenzoate
CID 23654554
ethanol;ethoxyethane;2-hydroxybenzoic acid
CID 69130253
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
diethylamino 2-(2-hydroxybenzoyl)benzoate
CID 87068636
bis(2-hydroxybenzoyl) pentanedioate
CID 57233739

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(2-hydroxybenzoyl)oxy-propanoylamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[(2-hydroxybenzoyl)oxy-propanoylamino]propanoic acid (CID 150628336) is (2S)-3-hydroxy-2-[(2-hydroxybenzoyl)oxy-propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[(2-hydroxybenzoyl)oxy-propanoylamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[(2-hydroxybenzoyl)oxy-propanoylamino]propanoic acid is CCC(=O)N(OC(=O)c1ccccc1O)[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-[(2-hydroxybenzoyl)oxy-propanoylamino]propanoic acid?
The InChIKey is IXIVROGDONAPRE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15NO7/c1-2-11(17)14(9(7-15)12(18)19)21-13(20)8-5-3-4-6-10(8)16/h3-6,9,15-16H,2,7H2,1H3,(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[(2-hydroxybenzoyl)oxy-propanoylamino]propanoic acid?
(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)oxy-propanoylamino]propanoic acid has a molecular weight of 297.26 g/mol, XLogP of 0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(2-hydroxybenzoyl)oxy-propanoylamino]propanoic acid is sourced from PubChem (CID 150628336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).