2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid

C12H15NO6 — CID 174675777

IUPAC2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid
SMILESC=CC(=O)O.O=C(O)C(Cc1ccccc1)N(O)O
InChIInChI=1S/C9H11NO4.C3H4O2/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7;1-2-3(4)5/h1-5,8,13-14H,6H2,(H,11,12);2H,1H2,(H,4,5)
InChIKeyBBRKAUHSOXVYRX-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.02
Rot. Bonds5

About 2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid

2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid (PubChem CID 174675777) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid.

Molecular Properties

Compound Name2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid
PubChem CID174675777
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid
SMILESC=CC(=O)O.O=C(O)C(Cc1ccccc1)N(O)O
InChIInChI=1S/C9H11NO4.C3H4O2/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7;1-2-3(4)5/h1-5,8,13-14H,6H2,(H,11,12);2H,1H2,(H,4,5)
InChIKeyBBRKAUHSOXVYRX-UHFFFAOYSA-N
XLogP1.02
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
CID 160513351
CID 160513351
(2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid
CID 141058910
(2S)-2-(dihydroxyamino)-3-phenylpropanoate
CID 46878439
(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid
CID 88617748
(2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid
CID 54255696
(2S)-2-[amino(fluoro)amino]-3-phenylpropanoic acid
CID 174662660
(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
CID 156761837
2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid
CID 22065908
(2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid
CID 151199694
sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20524802
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996

Frequently Asked Questions

What is the IUPAC name of 2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid?
The IUPAC name of 2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid (CID 174675777) is 2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid.
What is the SMILES notation for 2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid?
The canonical SMILES for 2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid is C=CC(=O)O.O=C(O)C(Cc1ccccc1)N(O)O.
What is the InChIKey of 2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid?
The InChIKey is BBRKAUHSOXVYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4.C3H4O2/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7;1-2-3(4)5/h1-5,8,13-14H,6H2,(H,11,12);2H,1H2,(H,4,5).
What are the key properties of 2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid?
2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid has a molecular weight of 269.25 g/mol, XLogP of 1.02, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid is sourced from PubChem (CID 174675777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).