3-[4-[(3-methoxy-3-oxopropyl)carbamoylamino]phenyl]prop-2-enoic acid

C14H16N2O5 — CID 61299940

IUPAC3-[4-[(3-methoxy-3-oxopropyl)carbamoylamino]phenyl]prop-2-enoic acid
SMILESCOC(=O)CCNC(=O)Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C14H16N2O5/c1-21-13(19)8-9-15-14(20)16-11-5-2-10(3-6-11)4-7-12(17)18/h2-7H,8-9H2,1H3,(H,17,18)(H2,15,16,20)
InChIKeyNFOYJWJEJADZND-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.47
Rot. Bonds6

About 3-[4-[(3-methoxy-3-oxopropyl)carbamoylamino]phenyl]prop-2-enoic acid

3-[4-[(3-methoxy-3-oxopropyl)carbamoylamino]phenyl]prop-2-enoic acid (PubChem CID 61299940) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-[4-[(3-methoxy-3-oxopropyl)carbamoylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(3-methoxy-3-oxopropyl)carbamoylamino]phenyl]prop-2-enoic acid
PubChem CID61299940
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name3-[4-[(3-methoxy-3-oxopropyl)carbamoylamino]phenyl]prop-2-enoic acid
SMILESCOC(=O)CCNC(=O)Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C14H16N2O5/c1-21-13(19)8-9-15-14(20)16-11-5-2-10(3-6-11)4-7-12(17)18/h2-7H,8-9H2,1H3,(H,17,18)(H2,15,16,20)
InChIKeyNFOYJWJEJADZND-UHFFFAOYSA-N
XLogP1.47
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(4-bromophenyl)carbamoylamino]propanoate
CID 47361141
3-[4-(prop-2-ynylcarbamoylamino)phenyl]prop-2-enoic acid
CID 61192820
3-[4-(cyclopropylmethylcarbamoylamino)phenyl]prop-2-enoic acid
CID 61182833
(E)-3-[4-(2,2-dimethylbutylcarbamoylamino)phenyl]prop-2-enoic acid
CID 103463288
(E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid
CID 43654552
methyl 3-[(3,4-dichlorophenyl)carbamoylamino]propanoate
CID 3810392
2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid
CID 61301287
2-chloro-5-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid
CID 61301290
methyl 3-[[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoylamino]propanoate
CID 56792823
3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid
CID 54350030
5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid
CID 155177048
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-methoxy-3-oxopropyl)carbamoylamino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(3-methoxy-3-oxopropyl)carbamoylamino]phenyl]prop-2-enoic acid (CID 61299940) is 3-[4-[(3-methoxy-3-oxopropyl)carbamoylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(3-methoxy-3-oxopropyl)carbamoylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(3-methoxy-3-oxopropyl)carbamoylamino]phenyl]prop-2-enoic acid is COC(=O)CCNC(=O)Nc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[(3-methoxy-3-oxopropyl)carbamoylamino]phenyl]prop-2-enoic acid?
The InChIKey is NFOYJWJEJADZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-21-13(19)8-9-15-14(20)16-11-5-2-10(3-6-11)4-7-12(17)18/h2-7H,8-9H2,1H3,(H,17,18)(H2,15,16,20).
What are the key properties of 3-[4-[(3-methoxy-3-oxopropyl)carbamoylamino]phenyl]prop-2-enoic acid?
3-[4-[(3-methoxy-3-oxopropyl)carbamoylamino]phenyl]prop-2-enoic acid has a molecular weight of 292.29 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-methoxy-3-oxopropyl)carbamoylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 61299940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).