methyl 2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetate

C12H19N3O5 — CID 123509499

IUPACmethyl 2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetate
SMILESC=CC(=O)NC(C)(C)C(=O)NCC(=O)NCC(=O)OC
InChIInChI=1S/C12H19N3O5/c1-5-8(16)15-12(2,3)11(19)14-6-9(17)13-7-10(18)20-4/h5H,1,6-7H2,2-4H3,(H,13,17)(H,14,19)(H,15,16)
InChIKeyALKCXCHURKLUJM-UHFFFAOYSA-N
MW285.30 g/mol
LogP-1.53
Rot. Bonds7

About methyl 2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetate

methyl 2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetate (PubChem CID 123509499) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl 2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetate
PubChem CID123509499
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Namemethyl 2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetate
SMILESC=CC(=O)NC(C)(C)C(=O)NCC(=O)NCC(=O)OC
InChIInChI=1S/C12H19N3O5/c1-5-8(16)15-12(2,3)11(19)14-6-9(17)13-7-10(18)20-4/h5H,1,6-7H2,2-4H3,(H,13,17)(H,14,19)(H,15,16)
InChIKeyALKCXCHURKLUJM-UHFFFAOYSA-N
XLogP-1.53
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetate with MolForge

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Related Compounds

N,N'-bis[(s)-1-methoxycarbonylethyl]fumaric diamide
CID 102252315
Boc-D-N(allyl)Ala-Ala-OMe
CID 5471032
Ac-Ala-Ala-Aib-OMe
CID 101446286
Ac-Ala-Aib-Ala-OMe
CID 101446287
Ac-Aib-Ala-Ala-OMe
CID 101446288
Methyl 2-[[2-(tert-butylamino)-2-oxoethyl]-prop-2-enylamino]acetate
CID 134845044
N-[1-(2,2-Dimethoxyethylcarbamoyl)-1-methylethyl]acrylamide
CID 21182208
N-(2,2-diethoxybutyl)-2-methyl-2-(prop-2-enoylamino)propanamide
CID 21182210
(2-Methoxy-2-oxoethyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
CID 42601505
Boc-N(allyl)Ala-D-Ala-OMe
CID 54234443
2-[Dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]acetate
CID 88537521
[2,2-Dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] 2-methylpropanoate
CID 88854709

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetate (CID 123509499) is methyl 2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetate is C=CC(=O)NC(C)(C)C(=O)NCC(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetate?
The InChIKey is ALKCXCHURKLUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5/c1-5-8(16)15-12(2,3)11(19)14-6-9(17)13-7-10(18)20-4/h5H,1,6-7H2,2-4H3,(H,13,17)(H,14,19)(H,15,16).
What are the key properties of methyl 2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetate?
methyl 2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetate has a molecular weight of 285.30 g/mol, XLogP of -1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 123509499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).