(Z)-4-(dihydroxymethylamino)-4-oxobut-2-enoic acid

C5H7NO5 — CID 150067855

IUPAC(Z)-4-(dihydroxymethylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NC(O)O
InChIInChI=1S/C5H7NO5/c7-3(6-5(10)11)1-2-4(8)9/h1-2,5,10-11H,(H,6,7)(H,8,9)/b2-1-
InChIKeyDOQMTOYJMIQRNM-UPHRSURJSA-N
MW161.11 g/mol
LogP-1.99
Rot. Bonds3

About (Z)-4-(dihydroxymethylamino)-4-oxobut-2-enoic acid

(Z)-4-(dihydroxymethylamino)-4-oxobut-2-enoic acid (PubChem CID 150067855) has the molecular formula C5H7NO5 and a molecular weight of 161.11 g/mol. Its IUPAC name is (Z)-4-(dihydroxymethylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(dihydroxymethylamino)-4-oxobut-2-enoic acid
PubChem CID150067855
Molecular FormulaC5H7NO5
Molecular Weight161.11 g/mol
Exact Mass161.03
IUPAC Name(Z)-4-(dihydroxymethylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NC(O)O
InChIInChI=1S/C5H7NO5/c7-3(6-5(10)11)1-2-4(8)9/h1-2,5,10-11H,(H,6,7)(H,8,9)/b2-1-
InChIKeyDOQMTOYJMIQRNM-UPHRSURJSA-N
XLogP-1.99
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.11
LogP ≤ 5-1.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobut-2-enoic acid
CID 43545477
(E)-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
CID 82238994
(E)-4-(4-hydroxybutan-2-ylamino)-4-oxobut-2-enoic acid
CID 83176411
(E)-4-(hydroxyamino)-4-oxobut-2-enoic acid
CID 5478306
4-(carboxyamino)-4-oxobut-2-enoic acid
CID 152778662
4-(2-hydroxypropylamino)-4-oxobut-2-enoic acid
CID 71359161
(Z)-but-2-enedioic acid;manganese
CID 87121555
(Z)-but-2-enedioic acid;neodymium
CID 87072249
(Z)-but-2-enedioic acid;silver
CID 11002022
but-2-enedioic acid;dihydrate
CID 76541248
(Z)-but-2-enedioic acid;gold
CID 174837134
azane;bis((E)-but-2-enedioic acid)
CID 87996706

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(dihydroxymethylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(dihydroxymethylamino)-4-oxobut-2-enoic acid (CID 150067855) is (Z)-4-(dihydroxymethylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(dihydroxymethylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(dihydroxymethylamino)-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)NC(O)O.
What is the InChIKey of (Z)-4-(dihydroxymethylamino)-4-oxobut-2-enoic acid?
The InChIKey is DOQMTOYJMIQRNM-UPHRSURJSA-N. The full InChI is InChI=1S/C5H7NO5/c7-3(6-5(10)11)1-2-4(8)9/h1-2,5,10-11H,(H,6,7)(H,8,9)/b2-1-.
What are the key properties of (Z)-4-(dihydroxymethylamino)-4-oxobut-2-enoic acid?
(Z)-4-(dihydroxymethylamino)-4-oxobut-2-enoic acid has a molecular weight of 161.11 g/mol, XLogP of -1.99, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(dihydroxymethylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 150067855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).