(E)-3-[(1-methoxy-1-oxopropan-2-yl)amino]prop-2-enoic acid

C7H11NO4 — CID 103245347

IUPAC(E)-3-[(1-methoxy-1-oxopropan-2-yl)amino]prop-2-enoic acid
SMILESCOC(=O)C(C)N/C=C/C(=O)O
InChIInChI=1S/C7H11NO4/c1-5(7(11)12-2)8-4-3-6(9)10/h3-5,8H,1-2H3,(H,9,10)/b4-3+
InChIKeyNVTKUHMUPAVCJE-ONEGZZNKSA-N
MW173.17 g/mol
LogP-0.26
Rot. Bonds4

About (E)-3-[(1-methoxy-1-oxopropan-2-yl)amino]prop-2-enoic acid

(E)-3-[(1-methoxy-1-oxopropan-2-yl)amino]prop-2-enoic acid (PubChem CID 103245347) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is (E)-3-[(1-methoxy-1-oxopropan-2-yl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(1-methoxy-1-oxopropan-2-yl)amino]prop-2-enoic acid
PubChem CID103245347
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name(E)-3-[(1-methoxy-1-oxopropan-2-yl)amino]prop-2-enoic acid
SMILESCOC(=O)C(C)N/C=C/C(=O)O
InChIInChI=1S/C7H11NO4/c1-5(7(11)12-2)8-4-3-6(9)10/h3-5,8H,1-2H3,(H,9,10)/b4-3+
InChIKeyNVTKUHMUPAVCJE-ONEGZZNKSA-N
XLogP-0.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 11651157
(E)-3-[(1-methoxy-3-methylbutan-2-yl)amino]prop-2-enoic acid
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(E)-3-(but-3-en-2-ylamino)prop-2-enoic acid
CID 103264943
(E)-3-(1,1,1-trifluoropropan-2-ylamino)prop-2-enoic acid
CID 131242265
(E)-3-(but-3-yn-2-ylamino)prop-2-enoic acid
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(E)-6-methoxy-5-methyl-6-oxohex-2-enoic acid
CID 14931059
(E)-3-(pent-4-yn-2-ylamino)prop-2-enoic acid
CID 103266015
(E)-3-(pent-4-en-2-ylamino)prop-2-enoic acid
CID 103265682
methyl (E)-3-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]prop-2-enoate
CID 103247605
methyl (2S)-2-(fluoroamino)propanoate
CID 141384142
but-2-enedioic acid;propan-2-ylhydrazine
CID 159437299
(E)-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobut-2-enoic acid
CID 43545477

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1-methoxy-1-oxopropan-2-yl)amino]prop-2-enoic acid?
The IUPAC name of (E)-3-[(1-methoxy-1-oxopropan-2-yl)amino]prop-2-enoic acid (CID 103245347) is (E)-3-[(1-methoxy-1-oxopropan-2-yl)amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(1-methoxy-1-oxopropan-2-yl)amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(1-methoxy-1-oxopropan-2-yl)amino]prop-2-enoic acid is COC(=O)C(C)N/C=C/C(=O)O.
What is the InChIKey of (E)-3-[(1-methoxy-1-oxopropan-2-yl)amino]prop-2-enoic acid?
The InChIKey is NVTKUHMUPAVCJE-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H11NO4/c1-5(7(11)12-2)8-4-3-6(9)10/h3-5,8H,1-2H3,(H,9,10)/b4-3+.
What are the key properties of (E)-3-[(1-methoxy-1-oxopropan-2-yl)amino]prop-2-enoic acid?
(E)-3-[(1-methoxy-1-oxopropan-2-yl)amino]prop-2-enoic acid has a molecular weight of 173.17 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1-methoxy-1-oxopropan-2-yl)amino]prop-2-enoic acid is sourced from PubChem (CID 103245347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).