(1-amino-2-methyl-1-oxopropan-2-yl) N-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]carbamate

C18H20Cl2N2O6 — CID 154732718

IUPAC(1-amino-2-methyl-1-oxopropan-2-yl) N-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]carbamate
SMILESC=C(CC)C(=O)c1ccc(OCC(=O)NC(=O)OC(C)(C)C(N)=O)c(Cl)c1Cl
InChIInChI=1S/C18H20Cl2N2O6/c1-5-9(2)15(24)10-6-7-11(14(20)13(10)19)27-8-12(23)22-17(26)28-18(3,4)16(21)25/h6-7H,2,5,8H2,1,3-4H3,(H2,21,25)(H,22,23,26)
InChIKeyWYDGCJTUSQAGJG-UHFFFAOYSA-N
MW431.27 g/mol
LogP3.04
Rot. Bonds8

About (1-amino-2-methyl-1-oxopropan-2-yl) N-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]carbamate

(1-amino-2-methyl-1-oxopropan-2-yl) N-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]carbamate (PubChem CID 154732718) has the molecular formula C18H20Cl2N2O6 and a molecular weight of 431.27 g/mol. Its IUPAC name is (1-amino-2-methyl-1-oxopropan-2-yl) N-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]carbamate.

Molecular Properties

Compound Name(1-amino-2-methyl-1-oxopropan-2-yl) N-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]carbamate
PubChem CID154732718
Molecular FormulaC18H20Cl2N2O6
Molecular Weight431.27 g/mol
Exact Mass430.07
IUPAC Name(1-amino-2-methyl-1-oxopropan-2-yl) N-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]carbamate
SMILESC=C(CC)C(=O)c1ccc(OCC(=O)NC(=O)OC(C)(C)C(N)=O)c(Cl)c1Cl
InChIInChI=1S/C18H20Cl2N2O6/c1-5-9(2)15(24)10-6-7-11(14(20)13(10)19)27-8-12(23)22-17(26)28-18(3,4)16(21)25/h6-7H,2,5,8H2,1,3-4H3,(H2,21,25)(H,22,23,26)
InChIKeyWYDGCJTUSQAGJG-UHFFFAOYSA-N
XLogP3.04
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-3,3-dimethylbutan-2-one
CID 58554656
N-(2-acetamidoethyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide
CID 118407790
1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one
CID 130432604
4-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]benzoic acid
CID 44570826
N-(4-cyanophenyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide
CID 44570866
2,3-dihydroxypropyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate
CID 11559860
2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-4,5-dimethoxybenzoic acid
CID 44570869
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 138688678
2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoic acid
CID 155159252
[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate
CID 140944980
[(2R)-1-[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate
CID 140944951
sodium 3-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]propanoate
CID 23718750

Frequently Asked Questions

What is the IUPAC name of (1-amino-2-methyl-1-oxopropan-2-yl) N-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]carbamate?
The IUPAC name of (1-amino-2-methyl-1-oxopropan-2-yl) N-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]carbamate (CID 154732718) is (1-amino-2-methyl-1-oxopropan-2-yl) N-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]carbamate.
What is the SMILES notation for (1-amino-2-methyl-1-oxopropan-2-yl) N-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]carbamate?
The canonical SMILES for (1-amino-2-methyl-1-oxopropan-2-yl) N-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]carbamate is C=C(CC)C(=O)c1ccc(OCC(=O)NC(=O)OC(C)(C)C(N)=O)c(Cl)c1Cl.
What is the InChIKey of (1-amino-2-methyl-1-oxopropan-2-yl) N-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]carbamate?
The InChIKey is WYDGCJTUSQAGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O6/c1-5-9(2)15(24)10-6-7-11(14(20)13(10)19)27-8-12(23)22-17(26)28-18(3,4)16(21)25/h6-7H,2,5,8H2,1,3-4H3,(H2,21,25)(H,22,23,26).
What are the key properties of (1-amino-2-methyl-1-oxopropan-2-yl) N-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]carbamate?
(1-amino-2-methyl-1-oxopropan-2-yl) N-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]carbamate has a molecular weight of 431.27 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2-methyl-1-oxopropan-2-yl) N-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]carbamate is sourced from PubChem (CID 154732718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).