methyl 2-[[(E)-but-2-enoyl]amino]-3-hydroxypropanoate

C8H13NO4 — CID 43407039

IUPACmethyl 2-[[(E)-but-2-enoyl]amino]-3-hydroxypropanoate
SMILESC/C=C/C(=O)NC(CO)C(=O)OC
InChIInChI=1S/C8H13NO4/c1-3-4-7(11)9-6(5-10)8(12)13-2/h3-4,6,10H,5H2,1-2H3,(H,9,11)/b4-3+
InChIKeyLXPGNOMRYXYIKL-ONEGZZNKSA-N
MW187.19 g/mol
LogP-0.79
Rot. Bonds4

About methyl 2-[[(E)-but-2-enoyl]amino]-3-hydroxypropanoate

methyl 2-[[(E)-but-2-enoyl]amino]-3-hydroxypropanoate (PubChem CID 43407039) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is methyl 2-[[(E)-but-2-enoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-but-2-enoyl]amino]-3-hydroxypropanoate
PubChem CID43407039
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namemethyl 2-[[(E)-but-2-enoyl]amino]-3-hydroxypropanoate
SMILESC/C=C/C(=O)NC(CO)C(=O)OC
InChIInChI=1S/C8H13NO4/c1-3-4-7(11)9-6(5-10)8(12)13-2/h3-4,6,10H,5H2,1-2H3,(H,9,11)/b4-3+
InChIKeyLXPGNOMRYXYIKL-ONEGZZNKSA-N
XLogP-0.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[(E)-but-2-enoyl]amino]-3-hydroxypropanoate 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

N-Methacryloyl-L-serine
CID 54029464
N-acryloyl serine methyl ester
CID 10844941
N-Acryloyl-L-serine
CID 28173751
Fumaryldialanin
CID 129641676
methyl (2S)-2-(but-3-enoylamino)-3-hydroxypropanoate
CID 135040396
3-Hydroxy-2-(2-methylprop-2-enoylamino)propanoic acid
CID 10154250
3-Hydroxy-2-(prop-2-enoylamino)propanoic acid
CID 10176248
Diethyl (acryloylamino)propanedioate
CID 15096432
3-Methoxy-2-(prop-2-enoylamino)propanoic acid
CID 17882647
Methyl 3-hydroxy-2-(prop-2-enoylamino)propanoate
CID 43616596
4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
CID 54529338
Methyl 2-(but-2-enoylamino)propanoate
CID 60637870

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-but-2-enoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[[(E)-but-2-enoyl]amino]-3-hydroxypropanoate (CID 43407039) is methyl 2-[[(E)-but-2-enoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[[(E)-but-2-enoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[[(E)-but-2-enoyl]amino]-3-hydroxypropanoate is C/C=C/C(=O)NC(CO)C(=O)OC.
What is the InChIKey of methyl 2-[[(E)-but-2-enoyl]amino]-3-hydroxypropanoate?
The InChIKey is LXPGNOMRYXYIKL-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H13NO4/c1-3-4-7(11)9-6(5-10)8(12)13-2/h3-4,6,10H,5H2,1-2H3,(H,9,11)/b4-3+.
What are the key properties of methyl 2-[[(E)-but-2-enoyl]amino]-3-hydroxypropanoate?
methyl 2-[[(E)-but-2-enoyl]amino]-3-hydroxypropanoate has a molecular weight of 187.19 g/mol, XLogP of -0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-but-2-enoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 43407039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).