(E)-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobut-2-enoic acid

C7H10N2O4 — CID 43545477

IUPAC(E)-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCC(NC(=O)/C=C/C(=O)O)C(N)=O
InChIInChI=1S/C7H10N2O4/c1-4(7(8)13)9-5(10)2-3-6(11)12/h2-4H,1H3,(H2,8,13)(H,9,10)(H,11,12)/b3-2+
InChIKeyUYBYPMUCEVOUPG-NSCUHMNNSA-N
MW186.17 g/mol
LogP-1.38
Rot. Bonds4

About (E)-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobut-2-enoic acid

(E)-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 43545477) has the molecular formula C7H10N2O4 and a molecular weight of 186.17 g/mol. Its IUPAC name is (E)-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID43545477
Molecular FormulaC7H10N2O4
Molecular Weight186.17 g/mol
Exact Mass186.06
IUPAC Name(E)-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCC(NC(=O)/C=C/C(=O)O)C(N)=O
InChIInChI=1S/C7H10N2O4/c1-4(7(8)13)9-5(10)2-3-6(11)12/h2-4H,1H3,(H2,8,13)(H,9,10)(H,11,12)/b3-2+
InChIKeyUYBYPMUCEVOUPG-NSCUHMNNSA-N
XLogP-1.38
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(E)-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
CID 82238994
[(2R)-1-amino-1-oxopropan-2-yl]carbamic acid
CID 66814352
(Z)-4-(dihydroxymethylamino)-4-oxobut-2-enoic acid
CID 150067855
(E)-4-(4-hydroxybutan-2-ylamino)-4-oxobut-2-enoic acid
CID 83176411
but-2-enedioic acid;propan-2-ylhydrazine
CID 159437299
(Z)-4-(heptan-2-ylamino)-4-oxobut-2-enoic acid
CID 139663098
3-[(1-amino-1-oxopropan-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114896888
4-[1-(5-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid
CID 61473130
(2R)-2-amino-N-(1-amino-1-oxopropan-2-yl)propanamide
CID 78972368
(Z)-4-[2-(2-methylpropanoyl)hydrazinyl]-4-oxobut-2-enoic acid
CID 15225454
(2S)-2-(3-fluoroprop-2-enoylamino)propanoic acid
CID 54215539
(Z)-but-2-enedioic acid;2-methylpropanoic acid
CID 175222424

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobut-2-enoic acid (CID 43545477) is (E)-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobut-2-enoic acid is CC(NC(=O)/C=C/C(=O)O)C(N)=O.
What is the InChIKey of (E)-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is UYBYPMUCEVOUPG-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H10N2O4/c1-4(7(8)13)9-5(10)2-3-6(11)12/h2-4H,1H3,(H2,8,13)(H,9,10)(H,11,12)/b3-2+.
What are the key properties of (E)-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 186.17 g/mol, XLogP of -1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 43545477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).