2-[[2-[acetyl(benzyl)amino]-3-methylbutanoyl]-acetyloxyamino]acetic acid

C18H24N2O6 — CID 87516611

IUPAC2-[[2-[acetyl(benzyl)amino]-3-methylbutanoyl]-acetyloxyamino]acetic acid
SMILESCC(=O)ON(CC(=O)O)C(=O)C(C(C)C)N(Cc1ccccc1)C(C)=O
InChIInChI=1S/C18H24N2O6/c1-12(2)17(18(25)20(11-16(23)24)26-14(4)22)19(13(3)21)10-15-8-6-5-7-9-15/h5-9,12,17H,10-11H2,1-4H3,(H,23,24)
InChIKeyMHLHNFOKRBDDJV-UHFFFAOYSA-N
MW364.40 g/mol
LogP1.45
Rot. Bonds7

About 2-[[2-[acetyl(benzyl)amino]-3-methylbutanoyl]-acetyloxyamino]acetic acid

2-[[2-[acetyl(benzyl)amino]-3-methylbutanoyl]-acetyloxyamino]acetic acid (PubChem CID 87516611) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-[[2-[acetyl(benzyl)amino]-3-methylbutanoyl]-acetyloxyamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[acetyl(benzyl)amino]-3-methylbutanoyl]-acetyloxyamino]acetic acid
PubChem CID87516611
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name2-[[2-[acetyl(benzyl)amino]-3-methylbutanoyl]-acetyloxyamino]acetic acid
SMILESCC(=O)ON(CC(=O)O)C(=O)C(C(C)C)N(Cc1ccccc1)C(C)=O
InChIInChI=1S/C18H24N2O6/c1-12(2)17(18(25)20(11-16(23)24)26-14(4)22)19(13(3)21)10-15-8-6-5-7-9-15/h5-9,12,17H,10-11H2,1-4H3,(H,23,24)
InChIKeyMHLHNFOKRBDDJV-UHFFFAOYSA-N
XLogP1.45
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[acetyl(benzyl)amino] acetate
CID 131850460
N-benzyl-N-[1-(benzylamino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide
CID 2771455
N-benzyl-N-propan-2-ylacetamide
CID 23534449
N-benzyl-N-(1-hydroxyethyl)acetamide
CID 54542101
2-[acetyloxy(benzoyl)amino]acetic acid
CID 87378197
2-[acetyl(benzyl)amino]propanoic acid
CID 11053213
(2S)-2-[acetyl(benzyl)amino]propanoic acid
CID 39244624
ethyl 2-[[2-[acetyl(benzyl)amino]-3-methylbutanoyl]amino]acetate
CID 10131750
N-benzyl-N-[methoxy(phenyl)methyl]acetamide
CID 102127516
methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880
N-benzyl-N-(1-oxopropan-2-yl)acetamide
CID 19757605
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[acetyl(benzyl)amino]-3-methylbutanoyl]-acetyloxyamino]acetic acid?
The IUPAC name of 2-[[2-[acetyl(benzyl)amino]-3-methylbutanoyl]-acetyloxyamino]acetic acid (CID 87516611) is 2-[[2-[acetyl(benzyl)amino]-3-methylbutanoyl]-acetyloxyamino]acetic acid.
What is the SMILES notation for 2-[[2-[acetyl(benzyl)amino]-3-methylbutanoyl]-acetyloxyamino]acetic acid?
The canonical SMILES for 2-[[2-[acetyl(benzyl)amino]-3-methylbutanoyl]-acetyloxyamino]acetic acid is CC(=O)ON(CC(=O)O)C(=O)C(C(C)C)N(Cc1ccccc1)C(C)=O.
What is the InChIKey of 2-[[2-[acetyl(benzyl)amino]-3-methylbutanoyl]-acetyloxyamino]acetic acid?
The InChIKey is MHLHNFOKRBDDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-12(2)17(18(25)20(11-16(23)24)26-14(4)22)19(13(3)21)10-15-8-6-5-7-9-15/h5-9,12,17H,10-11H2,1-4H3,(H,23,24).
What are the key properties of 2-[[2-[acetyl(benzyl)amino]-3-methylbutanoyl]-acetyloxyamino]acetic acid?
2-[[2-[acetyl(benzyl)amino]-3-methylbutanoyl]-acetyloxyamino]acetic acid has a molecular weight of 364.40 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[acetyl(benzyl)amino]-3-methylbutanoyl]-acetyloxyamino]acetic acid is sourced from PubChem (CID 87516611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).