2-hydroxy-1-(prop-2-enoylamino)propane-1,2,3-tricarboxylic acid

C9H11NO8 — CID 151381961

IUPAC2-hydroxy-1-(prop-2-enoylamino)propane-1,2,3-tricarboxylic acid
SMILESC=CC(=O)NC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C9H11NO8/c1-2-4(11)10-6(7(14)15)9(18,8(16)17)3-5(12)13/h2,6,18H,1,3H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)
InChIKeyOSPHASAVHILLBA-UHFFFAOYSA-N
MW261.19 g/mol
LogP-1.97
Rot. Bonds7

About 2-hydroxy-1-(prop-2-enoylamino)propane-1,2,3-tricarboxylic acid

2-hydroxy-1-(prop-2-enoylamino)propane-1,2,3-tricarboxylic acid (PubChem CID 151381961) has the molecular formula C9H11NO8 and a molecular weight of 261.19 g/mol. Its IUPAC name is 2-hydroxy-1-(prop-2-enoylamino)propane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxy-1-(prop-2-enoylamino)propane-1,2,3-tricarboxylic acid
PubChem CID151381961
Molecular FormulaC9H11NO8
Molecular Weight261.19 g/mol
Exact Mass261.05
IUPAC Name2-hydroxy-1-(prop-2-enoylamino)propane-1,2,3-tricarboxylic acid
SMILESC=CC(=O)NC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C9H11NO8/c1-2-4(11)10-6(7(14)15)9(18,8(16)17)3-5(12)13/h2,6,18H,1,3H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)
InChIKeyOSPHASAVHILLBA-UHFFFAOYSA-N
XLogP-1.97
TPSA161.23 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 5-1.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-(prop-2-enoylamino)butanedioic acid
CID 135376511
2-hydroxybutane-1,2,3-tricarboxylic acid
CID 160778826
dipotassium;1,2-dihydroxypropane-1,2,3-tricarboxylic acid;hydride;hydrate
CID 173084487
(2R)-3-(acetamidomethylsulfanyl)-2-(prop-2-enoylamino)propanoic acid
CID 154389821
(2S)-2-(prop-2-enoylamino)pentanedioic acid;hydrate
CID 171060630
1-carboxyoxy-2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87350226
2-aminoacetic acid;1,2-dihydroxypropane-1,2,3-tricarboxylic acid;zinc
CID 87634826
N-[(2S)-1,2-dihydroxy-2-(prop-2-enoylamino)ethyl]prop-2-enamide
CID 129044406
2-(prop-2-enoylamino)pentanoic acid
CID 18798141
3-methyl-2-(prop-2-enoylamino)butanoic acid
CID 3320462
N-(3-hydroxy-3-methylbutan-2-yl)prop-2-enamide
CID 130862795
N-[2-hydroxy-2-(prop-2-enoylamino)ethyl]prop-2-enamide
CID 87314754

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(prop-2-enoylamino)propane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hydroxy-1-(prop-2-enoylamino)propane-1,2,3-tricarboxylic acid (CID 151381961) is 2-hydroxy-1-(prop-2-enoylamino)propane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hydroxy-1-(prop-2-enoylamino)propane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hydroxy-1-(prop-2-enoylamino)propane-1,2,3-tricarboxylic acid is C=CC(=O)NC(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-1-(prop-2-enoylamino)propane-1,2,3-tricarboxylic acid?
The InChIKey is OSPHASAVHILLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO8/c1-2-4(11)10-6(7(14)15)9(18,8(16)17)3-5(12)13/h2,6,18H,1,3H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 2-hydroxy-1-(prop-2-enoylamino)propane-1,2,3-tricarboxylic acid?
2-hydroxy-1-(prop-2-enoylamino)propane-1,2,3-tricarboxylic acid has a molecular weight of 261.19 g/mol, XLogP of -1.97, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(prop-2-enoylamino)propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 151381961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).