(1-chloro-2-methylpropan-2-yl) 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]propanoate

C15H25ClN2O5 — CID 20643869

IUPAC(1-chloro-2-methylpropan-2-yl) 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]propanoate
SMILESC=C(C)C(=O)OCCNC(=O)NCC(C)C(=O)OC(C)(C)CCl
InChIInChI=1S/C15H25ClN2O5/c1-10(2)12(19)22-7-6-17-14(21)18-8-11(3)13(20)23-15(4,5)9-16/h11H,1,6-9H2,2-5H3,(H2,17,18,21)
InChIKeySKRUZOYCPSUELV-UHFFFAOYSA-N
MW348.83 g/mol
LogP1.60
Rot. Bonds9

About (1-chloro-2-methylpropan-2-yl) 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]propanoate

(1-chloro-2-methylpropan-2-yl) 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]propanoate (PubChem CID 20643869) has the molecular formula C15H25ClN2O5 and a molecular weight of 348.83 g/mol. Its IUPAC name is (1-chloro-2-methylpropan-2-yl) 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]propanoate.

Molecular Properties

Compound Name(1-chloro-2-methylpropan-2-yl) 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]propanoate
PubChem CID20643869
Molecular FormulaC15H25ClN2O5
Molecular Weight348.83 g/mol
Exact Mass348.15
IUPAC Name(1-chloro-2-methylpropan-2-yl) 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]propanoate
SMILESC=C(C)C(=O)OCCNC(=O)NCC(C)C(=O)OC(C)(C)CCl
InChIInChI=1S/C15H25ClN2O5/c1-10(2)12(19)22-7-6-17-14(21)18-8-11(3)13(20)23-15(4,5)9-16/h11H,1,6-9H2,2-5H3,(H2,17,18,21)
InChIKeySKRUZOYCPSUELV-UHFFFAOYSA-N
XLogP1.60
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 3-chloro-2-methylpropanoate
CID 169323749
2-(2,2-dimethylpropanoylamino)ethyl 2-methylprop-2-enoate
CID 90228448
2-[2-[(2-ethyl-2-methylpentanoyl)amino]ethylcarbamoylamino]ethyl 2-methylprop-2-enoate
CID 130348448
2-(carbonochloridoylamino)ethyl 2-methylprop-2-enoate
CID 18000331
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]hexanoic acid
CID 87085903
2-(2-methoxypropanoylamino)ethyl 2-methylprop-2-enoate
CID 89184726
2-[3-[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]propyl]silyl]propylcarbamoylamino]ethyl 2-methylprop-2-enoate
CID 158258560
[17-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-4-oxoheptadecyl] 2-methylprop-2-enoate
CID 161284474
2-[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropoxy]ethyl 2-methylprop-2-enoate
CID 20643741
2-(2,2,4-trimethylpentan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 166881112
1-(2-prop-2-enoyloxyethylcarbamoylamino)propan-2-yl 2-methylprop-2-enoate
CID 130466355
2-[(methoxycarbonylamino)carbamoylamino]ethyl 2-methylprop-2-enoate
CID 166799947

Frequently Asked Questions

What is the IUPAC name of (1-chloro-2-methylpropan-2-yl) 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]propanoate?
The IUPAC name of (1-chloro-2-methylpropan-2-yl) 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]propanoate (CID 20643869) is (1-chloro-2-methylpropan-2-yl) 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]propanoate.
What is the SMILES notation for (1-chloro-2-methylpropan-2-yl) 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]propanoate?
The canonical SMILES for (1-chloro-2-methylpropan-2-yl) 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]propanoate is C=C(C)C(=O)OCCNC(=O)NCC(C)C(=O)OC(C)(C)CCl.
What is the InChIKey of (1-chloro-2-methylpropan-2-yl) 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]propanoate?
The InChIKey is SKRUZOYCPSUELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2O5/c1-10(2)12(19)22-7-6-17-14(21)18-8-11(3)13(20)23-15(4,5)9-16/h11H,1,6-9H2,2-5H3,(H2,17,18,21).
What are the key properties of (1-chloro-2-methylpropan-2-yl) 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]propanoate?
(1-chloro-2-methylpropan-2-yl) 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]propanoate has a molecular weight of 348.83 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-methylpropan-2-yl) 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]propanoate is sourced from PubChem (CID 20643869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).