[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate

C16H22N2O5 — CID 7885655

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
SMILESCCCCOc1ccc(C(=O)NCC(=O)O[C@@H](C)C(N)=O)cc1
InChIInChI=1S/C16H22N2O5/c1-3-4-9-22-13-7-5-12(6-8-13)16(21)18-10-14(19)23-11(2)15(17)20/h5-8,11H,3-4,9-10H2,1-2H3,(H2,17,20)(H,18,21)/t11-/m0/s1
InChIKeyMPFFCIZEUMMWSV-NSHDSACASA-N
MW322.36 g/mol
LogP1.01
Rot. Bonds9

About [(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate

[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate (PubChem CID 7885655) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
PubChem CID7885655
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
SMILESCCCCOc1ccc(C(=O)NCC(=O)O[C@@H](C)C(N)=O)cc1
InChIInChI=1S/C16H22N2O5/c1-3-4-9-22-13-7-5-12(6-8-13)16(21)18-10-14(19)23-11(2)15(17)20/h5-8,11H,3-4,9-10H2,1-2H3,(H2,17,20)(H,18,21)/t11-/m0/s1
InChIKeyMPFFCIZEUMMWSV-NSHDSACASA-N
XLogP1.01
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-cyanoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7885658
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854498
[(2R)-1-amino-1-oxopropan-2-yl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 7833356
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7877831
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
CID 55366461
ethyl 2-[(4-pentoxybenzoyl)amino]acetate
CID 4935106
benzhydryl 2-[(4-butoxybenzoyl)amino]acetate
CID 7905876
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate
CID 2585400
N-(2-aminopropyl)-4-butoxybenzamide
CID 63732303
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
CID 55419105
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 55320179
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884811

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate (CID 7885655) is [(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate is CCCCOc1ccc(C(=O)NCC(=O)O[C@@H](C)C(N)=O)cc1.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate?
The InChIKey is MPFFCIZEUMMWSV-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N2O5/c1-3-4-9-22-13-7-5-12(6-8-13)16(21)18-10-14(19)23-11(2)15(17)20/h5-8,11H,3-4,9-10H2,1-2H3,(H2,17,20)(H,18,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate?
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate has a molecular weight of 322.36 g/mol, XLogP of 1.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate is sourced from PubChem (CID 7885655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).