[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate

C16H19ClN4O7 — CID 2416971

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H19ClN4O7/c1-16(2,3)20-15(25)19-12(22)8-28-13(23)7-18-14(24)9-4-10(17)6-11(5-9)21(26)27/h4-6H,7-8H2,1-3H3,(H,18,24)(H2,19,20,22,25)
InChIKeyYEJHAKYOOQPUGQ-UHFFFAOYSA-N
MW414.80 g/mol
LogP1.15
Rot. Bonds6

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate (PubChem CID 2416971) has the molecular formula C16H19ClN4O7 and a molecular weight of 414.80 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate
PubChem CID2416971
Molecular FormulaC16H19ClN4O7
Molecular Weight414.80 g/mol
Exact Mass414.09
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H19ClN4O7/c1-16(2,3)20-15(25)19-12(22)8-28-13(23)7-18-14(24)9-4-10(17)6-11(5-9)21(26)27/h4-6H,7-8H2,1-3H3,(H,18,24)(H2,19,20,22,25)
InChIKeyYEJHAKYOOQPUGQ-UHFFFAOYSA-N
XLogP1.15
TPSA156.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.80
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate
CID 2417909
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate
CID 2445156
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885017
3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 79039040
3-chloro-N-ethoxy-5-nitrobenzamide
CID 78994602
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 3386791
ethyl 2-[(3-fluoro-5-nitrobenzoyl)amino]acetate
CID 78953187
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 35835271
3-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-5-nitrobenzamide
CID 103712108
ethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate
CID 78993945
3-chloro-N-(2-methylpropoxy)-5-nitrobenzamide
CID 113304415
N-(3-aminobutyl)-3-chloro-5-nitrobenzamide
CID 81479249

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate (CID 2416971) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate is CC(C)(C)NC(=O)NC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate?
The InChIKey is YEJHAKYOOQPUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O7/c1-16(2,3)20-15(25)19-12(22)8-28-13(23)7-18-14(24)9-4-10(17)6-11(5-9)21(26)27/h4-6H,7-8H2,1-3H3,(H,18,24)(H2,19,20,22,25).
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate has a molecular weight of 414.80 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 2416971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).