3-[bis(1-hydroxyprop-2-enyl)amino]propanoic acid

C9H15NO4 — CID 88518767

IUPAC3-[bis(1-hydroxyprop-2-enyl)amino]propanoic acid
SMILESC=CC(O)N(CCC(=O)O)C(O)C=C
InChIInChI=1S/C9H15NO4/c1-3-7(11)10(8(12)4-2)6-5-9(13)14/h3-4,7-8,11-12H,1-2,5-6H2,(H,13,14)
InChIKeySYDAYAOGZSSRLL-UHFFFAOYSA-N
MW201.22 g/mol
LogP-0.23
Rot. Bonds7

About 3-[bis(1-hydroxyprop-2-enyl)amino]propanoic acid

3-[bis(1-hydroxyprop-2-enyl)amino]propanoic acid (PubChem CID 88518767) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-[bis(1-hydroxyprop-2-enyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[bis(1-hydroxyprop-2-enyl)amino]propanoic acid
PubChem CID88518767
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name3-[bis(1-hydroxyprop-2-enyl)amino]propanoic acid
SMILESC=CC(O)N(CCC(=O)O)C(O)C=C
InChIInChI=1S/C9H15NO4/c1-3-7(11)10(8(12)4-2)6-5-9(13)14/h3-4,7-8,11-12H,1-2,5-6H2,(H,13,14)
InChIKeySYDAYAOGZSSRLL-UHFFFAOYSA-N
XLogP-0.23
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-hydroxypent-4-enoic acid
CID 12740485
3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]-propan-2-ylamino]propanoic acid
CID 60840164
3-[bis(diphosphonomethyl)amino]propanoic acid
CID 23451923
(9R)-9-hydroxyundec-10-enoic acid
CID 24874221
(9S)-9-hydroxyundec-10-enoic acid
CID 73242170
3-[2-hydroxybutyl(methyl)amino]propanoic acid
CID 60986786
3-(3-hydroxy-2-methylidenepent-4-enoyl)oxypropanoic acid
CID 87784582
butanedioic acid;N-methylethenamine
CID 159613877
2-[2-carboxyethyl(propan-2-yl)amino]butanoic acid
CID 82328618
4-oxo-4-(prop-2-enylamino)butanoic acid
CID 5157666
3-[2,2-dihydroxyethyl(methyl)amino]propanoic acid;hydrochloride
CID 175013118
3-(difluoroamino)propanoic acid
CID 55299350

Frequently Asked Questions

What is the IUPAC name of 3-[bis(1-hydroxyprop-2-enyl)amino]propanoic acid?
The IUPAC name of 3-[bis(1-hydroxyprop-2-enyl)amino]propanoic acid (CID 88518767) is 3-[bis(1-hydroxyprop-2-enyl)amino]propanoic acid.
What is the SMILES notation for 3-[bis(1-hydroxyprop-2-enyl)amino]propanoic acid?
The canonical SMILES for 3-[bis(1-hydroxyprop-2-enyl)amino]propanoic acid is C=CC(O)N(CCC(=O)O)C(O)C=C.
What is the InChIKey of 3-[bis(1-hydroxyprop-2-enyl)amino]propanoic acid?
The InChIKey is SYDAYAOGZSSRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-3-7(11)10(8(12)4-2)6-5-9(13)14/h3-4,7-8,11-12H,1-2,5-6H2,(H,13,14).
What are the key properties of 3-[bis(1-hydroxyprop-2-enyl)amino]propanoic acid?
3-[bis(1-hydroxyprop-2-enyl)amino]propanoic acid has a molecular weight of 201.22 g/mol, XLogP of -0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(1-hydroxyprop-2-enyl)amino]propanoic acid is sourced from PubChem (CID 88518767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).