2,2-bis(prop-2-enoxycarbonylamino)propanoic acid

C11H16N2O6 — CID 88657328

IUPAC2,2-bis(prop-2-enoxycarbonylamino)propanoic acid
SMILESC=CCOC(=O)NC(C)(NC(=O)OCC=C)C(=O)O
InChIInChI=1S/C11H16N2O6/c1-4-6-18-9(16)12-11(3,8(14)15)13-10(17)19-7-5-2/h4-5H,1-2,6-7H2,3H3,(H,12,16)(H,13,17)(H,14,15)
InChIKeyDNVMKWSTQFPOCF-UHFFFAOYSA-N
MW272.26 g/mol
LogP0.61
Rot. Bonds7

About 2,2-bis(prop-2-enoxycarbonylamino)propanoic acid

2,2-bis(prop-2-enoxycarbonylamino)propanoic acid (PubChem CID 88657328) has the molecular formula C11H16N2O6 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2,2-bis(prop-2-enoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name2,2-bis(prop-2-enoxycarbonylamino)propanoic acid
PubChem CID88657328
Molecular FormulaC11H16N2O6
Molecular Weight272.26 g/mol
Exact Mass272.10
IUPAC Name2,2-bis(prop-2-enoxycarbonylamino)propanoic acid
SMILESC=CCOC(=O)NC(C)(NC(=O)OCC=C)C(=O)O
InChIInChI=1S/C11H16N2O6/c1-4-6-18-9(16)12-11(3,8(14)15)13-10(17)19-7-5-2/h4-5H,1-2,6-7H2,3H3,(H,12,16)(H,13,17)(H,14,15)
InChIKeyDNVMKWSTQFPOCF-UHFFFAOYSA-N
XLogP0.61
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-2-methyl-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 79795491
2-methyl-3-methylsulfonyl-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 167725948
prop-2-enyl N-sulfanylcarbamate
CID 90994311
2-(aminomethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 11078068
3-methyl-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid
CID 65220019
chloromethane;prop-2-enyl propanoate
CID 174815872
prop-2-enyl N-chlorosulfonylcarbamate
CID 55279199
(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 139208969
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 14779836
3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 146584539
prop-2-enyl 3,4,4-trimethylpent-2-enoate
CID 123572004
prop-2-enyl 2-chloro-2-methylpropanoate
CID 21285838

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(prop-2-enoxycarbonylamino)propanoic acid?
The IUPAC name of 2,2-bis(prop-2-enoxycarbonylamino)propanoic acid (CID 88657328) is 2,2-bis(prop-2-enoxycarbonylamino)propanoic acid.
What is the SMILES notation for 2,2-bis(prop-2-enoxycarbonylamino)propanoic acid?
The canonical SMILES for 2,2-bis(prop-2-enoxycarbonylamino)propanoic acid is C=CCOC(=O)NC(C)(NC(=O)OCC=C)C(=O)O.
What is the InChIKey of 2,2-bis(prop-2-enoxycarbonylamino)propanoic acid?
The InChIKey is DNVMKWSTQFPOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6/c1-4-6-18-9(16)12-11(3,8(14)15)13-10(17)19-7-5-2/h4-5H,1-2,6-7H2,3H3,(H,12,16)(H,13,17)(H,14,15).
What are the key properties of 2,2-bis(prop-2-enoxycarbonylamino)propanoic acid?
2,2-bis(prop-2-enoxycarbonylamino)propanoic acid has a molecular weight of 272.26 g/mol, XLogP of 0.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enoxycarbonylamino)propanoic acid is sourced from PubChem (CID 88657328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).