methyl (E)-3-[(3-amino-2-hydroxy-3-oxopropyl)amino]prop-2-enoate

C7H12N2O4 — CID 106178068

IUPACmethyl (E)-3-[(3-amino-2-hydroxy-3-oxopropyl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/NCC(O)C(N)=O
InChIInChI=1S/C7H12N2O4/c1-13-6(11)2-3-9-4-5(10)7(8)12/h2-3,5,9-10H,4H2,1H3,(H2,8,12)/b3-2+
InChIKeyTVFFIKMCEJAHOL-NSCUHMNNSA-N
MW188.18 g/mol
LogP-1.89
Rot. Bonds5

About methyl (E)-3-[(3-amino-2-hydroxy-3-oxopropyl)amino]prop-2-enoate

methyl (E)-3-[(3-amino-2-hydroxy-3-oxopropyl)amino]prop-2-enoate (PubChem CID 106178068) has the molecular formula C7H12N2O4 and a molecular weight of 188.18 g/mol. Its IUPAC name is methyl (E)-3-[(3-amino-2-hydroxy-3-oxopropyl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(3-amino-2-hydroxy-3-oxopropyl)amino]prop-2-enoate
PubChem CID106178068
Molecular FormulaC7H12N2O4
Molecular Weight188.18 g/mol
Exact Mass188.08
IUPAC Namemethyl (E)-3-[(3-amino-2-hydroxy-3-oxopropyl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/NCC(O)C(N)=O
InChIInChI=1S/C7H12N2O4/c1-13-6(11)2-3-9-4-5(10)7(8)12/h2-3,5,9-10H,4H2,1H3,(H2,8,12)/b3-2+
InChIKeyTVFFIKMCEJAHOL-NSCUHMNNSA-N
XLogP-1.89
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-1.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[(2-methyl-2-methylsulfanylpropyl)amino]prop-2-enoate
CID 103265361
4-O-[2-hydroxy-3-(methylamino)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664243
methyl 3-(1-hydroxypropan-2-ylamino)prop-2-enoate
CID 174604913
3-(2,2-dimethoxyethylamino)-2-hydroxypropanamide
CID 106170441
2-hydroxy-3-(2-methoxyethylamino)propanamide
CID 106174482
methyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate
CID 123165201
3-(2,2-dihydroxyethylamino)prop-2-enoic acid
CID 175378330
N-(3-amino-2-hydroxy-3-oxopropyl)-4-methoxy-3-methylbutanamide
CID 106164776
1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (E)-but-2-enedioate
CID 175130372
4-O-[(2R)-3-(diethylamino)-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664244
methyl (E)-3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]prop-2-enoate
CID 106097408
methyl 3-(2,3-dihydroxypropylsulfanyl)prop-2-enoate
CID 79889268

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(3-amino-2-hydroxy-3-oxopropyl)amino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(3-amino-2-hydroxy-3-oxopropyl)amino]prop-2-enoate (CID 106178068) is methyl (E)-3-[(3-amino-2-hydroxy-3-oxopropyl)amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(3-amino-2-hydroxy-3-oxopropyl)amino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(3-amino-2-hydroxy-3-oxopropyl)amino]prop-2-enoate is COC(=O)/C=C/NCC(O)C(N)=O.
What is the InChIKey of methyl (E)-3-[(3-amino-2-hydroxy-3-oxopropyl)amino]prop-2-enoate?
The InChIKey is TVFFIKMCEJAHOL-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H12N2O4/c1-13-6(11)2-3-9-4-5(10)7(8)12/h2-3,5,9-10H,4H2,1H3,(H2,8,12)/b3-2+.
What are the key properties of methyl (E)-3-[(3-amino-2-hydroxy-3-oxopropyl)amino]prop-2-enoate?
methyl (E)-3-[(3-amino-2-hydroxy-3-oxopropyl)amino]prop-2-enoate has a molecular weight of 188.18 g/mol, XLogP of -1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(3-amino-2-hydroxy-3-oxopropyl)amino]prop-2-enoate is sourced from PubChem (CID 106178068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).