(E)-3-(3-hydroxypropylamino)prop-2-enoic acid

C6H11NO3 — CID 103238214

IUPAC(E)-3-(3-hydroxypropylamino)prop-2-enoic acid
SMILESO=C(O)/C=C/NCCCO
InChIInChI=1S/C6H11NO3/c8-5-1-3-7-4-2-6(9)10/h2,4,7-8H,1,3,5H2,(H,9,10)/b4-2+
InChIKeyMLJZVLBCCFTVEH-DUXPYHPUSA-N
MW145.16 g/mol
LogP-0.44
Rot. Bonds5

About (E)-3-(3-hydroxypropylamino)prop-2-enoic acid

(E)-3-(3-hydroxypropylamino)prop-2-enoic acid (PubChem CID 103238214) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is (E)-3-(3-hydroxypropylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-hydroxypropylamino)prop-2-enoic acid
PubChem CID103238214
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Name(E)-3-(3-hydroxypropylamino)prop-2-enoic acid
SMILESO=C(O)/C=C/NCCCO
InChIInChI=1S/C6H11NO3/c8-5-1-3-7-4-2-6(9)10/h2,4,7-8H,1,3,5H2,(H,9,10)/b4-2+
InChIKeyMLJZVLBCCFTVEH-DUXPYHPUSA-N
XLogP-0.44
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoic acid
CID 106178212
(E)-3-(ethylamino)prop-2-enoic acid
CID 10236001
3-(Butylamino)prop-2-enoic acid
CID 73762502
3-(2-Carboxyethenylamino)propanoic acid
CID 85761967
3-(Ethylamino)prop-2-enoic acid
CID 87091440
3-(Propylamino)prop-2-enoic acid
CID 87503886
3-[[(2S)-1-hydroxypropan-2-yl]amino]prop-2-enoic acid
CID 88385672
3-(3-Hydroxypropylamino)-2-methylprop-2-enoic acid
CID 152130773
(E)-3-(1-hydroxyethylamino)prop-2-enoic acid
CID 163482223
3-(1-Hydroxypropan-2-ylamino)prop-2-enoic acid
CID 174604889
3-(2,2-Dihydroxyethylamino)prop-2-enoic acid
CID 175378330
(E)-3-(butylamino)prop-2-enoic acid
CID 21292230

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-hydroxypropylamino)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-hydroxypropylamino)prop-2-enoic acid (CID 103238214) is (E)-3-(3-hydroxypropylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-hydroxypropylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-hydroxypropylamino)prop-2-enoic acid is O=C(O)/C=C/NCCCO.
What is the InChIKey of (E)-3-(3-hydroxypropylamino)prop-2-enoic acid?
The InChIKey is MLJZVLBCCFTVEH-DUXPYHPUSA-N. The full InChI is InChI=1S/C6H11NO3/c8-5-1-3-7-4-2-6(9)10/h2,4,7-8H,1,3,5H2,(H,9,10)/b4-2+.
What are the key properties of (E)-3-(3-hydroxypropylamino)prop-2-enoic acid?
(E)-3-(3-hydroxypropylamino)prop-2-enoic acid has a molecular weight of 145.16 g/mol, XLogP of -0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-hydroxypropylamino)prop-2-enoic acid is sourced from PubChem (CID 103238214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).