(E)-3-[(3-hydroxy-2-methylpropyl)amino]prop-2-enoic acid

C7H13NO3 — CID 103253890

IUPAC(E)-3-[(3-hydroxy-2-methylpropyl)amino]prop-2-enoic acid
SMILESCC(CO)CN/C=C/C(=O)O
InChIInChI=1S/C7H13NO3/c1-6(5-9)4-8-3-2-7(10)11/h2-3,6,8-9H,4-5H2,1H3,(H,10,11)/b3-2+
InChIKeyOVYNTZQZIXGLAE-NSCUHMNNSA-N
MW159.19 g/mol
LogP-0.20
Rot. Bonds5

About (E)-3-[(3-hydroxy-2-methylpropyl)amino]prop-2-enoic acid

(E)-3-[(3-hydroxy-2-methylpropyl)amino]prop-2-enoic acid (PubChem CID 103253890) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is (E)-3-[(3-hydroxy-2-methylpropyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(3-hydroxy-2-methylpropyl)amino]prop-2-enoic acid
PubChem CID103253890
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Name(E)-3-[(3-hydroxy-2-methylpropyl)amino]prop-2-enoic acid
SMILESCC(CO)CN/C=C/C(=O)O
InChIInChI=1S/C7H13NO3/c1-6(5-9)4-8-3-2-7(10)11/h2-3,6,8-9H,4-5H2,1H3,(H,10,11)/b3-2+
InChIKeyOVYNTZQZIXGLAE-NSCUHMNNSA-N
XLogP-0.20
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
3-(Butylamino)prop-2-enoic acid
CID 73762502
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
(E)-3-(butylamino)prop-2-enoic acid
CID 21292230
(E)-3-(3-methylbutylamino)prop-2-enoic acid
CID 103233303
(E)-3-(3-ethoxypropylamino)prop-2-enoic acid
CID 103234676
(E)-3-(3-methoxypropylamino)prop-2-enoic acid
CID 103237164
(E)-3-(1-hydroxybutan-2-ylamino)prop-2-enoic acid
CID 103238026

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3-hydroxy-2-methylpropyl)amino]prop-2-enoic acid?
The IUPAC name of (E)-3-[(3-hydroxy-2-methylpropyl)amino]prop-2-enoic acid (CID 103253890) is (E)-3-[(3-hydroxy-2-methylpropyl)amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(3-hydroxy-2-methylpropyl)amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(3-hydroxy-2-methylpropyl)amino]prop-2-enoic acid is CC(CO)CN/C=C/C(=O)O.
What is the InChIKey of (E)-3-[(3-hydroxy-2-methylpropyl)amino]prop-2-enoic acid?
The InChIKey is OVYNTZQZIXGLAE-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H13NO3/c1-6(5-9)4-8-3-2-7(10)11/h2-3,6,8-9H,4-5H2,1H3,(H,10,11)/b3-2+.
What are the key properties of (E)-3-[(3-hydroxy-2-methylpropyl)amino]prop-2-enoic acid?
(E)-3-[(3-hydroxy-2-methylpropyl)amino]prop-2-enoic acid has a molecular weight of 159.19 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3-hydroxy-2-methylpropyl)amino]prop-2-enoic acid is sourced from PubChem (CID 103253890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).