(Z)-3-hydroperoxy-4-(prop-2-enoylamino)but-3-enoic acid

C7H9NO5 — CID 158288044

IUPAC(Z)-3-hydroperoxy-4-(prop-2-enoylamino)but-3-enoic acid
SMILESC=CC(=O)N/C=C(/CC(=O)O)OO
InChIInChI=1S/C7H9NO5/c1-2-6(9)8-4-5(13-12)3-7(10)11/h2,4,12H,1,3H2,(H,8,9)(H,10,11)/b5-4-
InChIKeyVDPJWEVXAWXICD-PLNGDYQASA-N
MW187.15 g/mol
LogP0.09
Rot. Bonds5

About (Z)-3-hydroperoxy-4-(prop-2-enoylamino)but-3-enoic acid

(Z)-3-hydroperoxy-4-(prop-2-enoylamino)but-3-enoic acid (PubChem CID 158288044) has the molecular formula C7H9NO5 and a molecular weight of 187.15 g/mol. Its IUPAC name is (Z)-3-hydroperoxy-4-(prop-2-enoylamino)but-3-enoic acid.

Molecular Properties

Compound Name(Z)-3-hydroperoxy-4-(prop-2-enoylamino)but-3-enoic acid
PubChem CID158288044
Molecular FormulaC7H9NO5
Molecular Weight187.15 g/mol
Exact Mass187.05
IUPAC Name(Z)-3-hydroperoxy-4-(prop-2-enoylamino)but-3-enoic acid
SMILESC=CC(=O)N/C=C(/CC(=O)O)OO
InChIInChI=1S/C7H9NO5/c1-2-6(9)8-4-5(13-12)3-7(10)11/h2,4,12H,1,3H2,(H,8,9)(H,10,11)/b5-4-
InChIKeyVDPJWEVXAWXICD-PLNGDYQASA-N
XLogP0.09
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

prop-2-eneperoxoic acid;prop-2-enoic acid
CID 18459501
N-ethenylprop-2-enamide;octakis(ethenyl prop-2-enoate)
CID 160745155
6-hydroxy-2-[(prop-2-enoylamino)methylidene]hexanoic acid
CID 87113608
2-hydroxyprop-2-enoic acid;prop-2-eneperoxoic acid
CID 161085591
azane;2-methylidenebutanedioic acid;methyl prop-2-enoate
CID 88746751
buta-1,3-diene;propanedioic acid
CID 122461573
N-methylmethanamine;methyl prop-2-enoate
CID 160519545
2-methylidenebutanedioic acid;prop-2-enyl prop-2-enoate
CID 87416560
ethyl (Z)-3-(prop-2-enoylamino)prop-2-enoate
CID 71619731
2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl prop-2-enoate
CID 154687080
2-hydroxyacetic acid;N-methylprop-2-enamide
CID 87472265
1,1-dichloroethene;2-methylidenebutanedioic acid;methyl prop-2-enoate
CID 86751954

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroperoxy-4-(prop-2-enoylamino)but-3-enoic acid?
The IUPAC name of (Z)-3-hydroperoxy-4-(prop-2-enoylamino)but-3-enoic acid (CID 158288044) is (Z)-3-hydroperoxy-4-(prop-2-enoylamino)but-3-enoic acid.
What is the SMILES notation for (Z)-3-hydroperoxy-4-(prop-2-enoylamino)but-3-enoic acid?
The canonical SMILES for (Z)-3-hydroperoxy-4-(prop-2-enoylamino)but-3-enoic acid is C=CC(=O)N/C=C(/CC(=O)O)OO.
What is the InChIKey of (Z)-3-hydroperoxy-4-(prop-2-enoylamino)but-3-enoic acid?
The InChIKey is VDPJWEVXAWXICD-PLNGDYQASA-N. The full InChI is InChI=1S/C7H9NO5/c1-2-6(9)8-4-5(13-12)3-7(10)11/h2,4,12H,1,3H2,(H,8,9)(H,10,11)/b5-4-.
What are the key properties of (Z)-3-hydroperoxy-4-(prop-2-enoylamino)but-3-enoic acid?
(Z)-3-hydroperoxy-4-(prop-2-enoylamino)but-3-enoic acid has a molecular weight of 187.15 g/mol, XLogP of 0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroperoxy-4-(prop-2-enoylamino)but-3-enoic acid is sourced from PubChem (CID 158288044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).