[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate

C19H27N3O6 — CID 55397971

IUPAC[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESCC(C)CCCC(C)NC(=O)COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H27N3O6/c1-13(2)6-4-7-14(3)21-17(23)12-28-18(24)11-20-19(25)15-8-5-9-16(10-15)22(26)27/h5,8-10,13-14H,4,6-7,11-12H2,1-3H3,(H,20,25)(H,21,23)
InChIKeyDYZNZZBWUZQCJJ-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.20
Rot. Bonds11

About [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate

[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 55397971) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID55397971
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESCC(C)CCCC(C)NC(=O)COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H27N3O6/c1-13(2)6-4-7-14(3)21-17(23)12-28-18(24)11-20-19(25)15-8-5-9-16(10-15)22(26)27/h5,8-10,13-14H,4,6-7,11-12H2,1-3H3,(H,20,25)(H,21,23)
InChIKeyDYZNZZBWUZQCJJ-UHFFFAOYSA-N
XLogP2.20
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
CID 43019458
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269495
N-[2-(heptan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
CID 51185717
3-nitro-N-[2-(octan-2-ylamino)-2-oxoethyl]benzamide
CID 51185866
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843451
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 34394010
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843688
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 35835271
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 46789212
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843444
N-[2-(ethoxyamino)-2-oxoethyl]-3-nitrobenzamide
CID 134056434

Frequently Asked Questions

What is the IUPAC name of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (CID 55397971) is [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate is CC(C)CCCC(C)NC(=O)COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is DYZNZZBWUZQCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-13(2)6-4-7-14(3)21-17(23)12-28-18(24)11-20-19(25)15-8-5-9-16(10-15)22(26)27/h5,8-10,13-14H,4,6-7,11-12H2,1-3H3,(H,20,25)(H,21,23).
What are the key properties of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 393.44 g/mol, XLogP of 2.20, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 55397971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).