tert-butyl (2S)-2-[2-[benzyl(phenylmethoxy)amino]-2-oxoethyl]heptanoate

C27H37NO4 — CID 10048856

IUPACtert-butyl (2S)-2-[2-[benzyl(phenylmethoxy)amino]-2-oxoethyl]heptanoate
SMILESCCCCC[C@@H](CC(=O)N(Cc1ccccc1)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H37NO4/c1-5-6-9-18-24(26(30)32-27(2,3)4)19-25(29)28(20-22-14-10-7-11-15-22)31-21-23-16-12-8-13-17-23/h7-8,10-17,24H,5-6,9,18-21H2,1-4H3/t24-/m0/s1
InChIKeyINNQTYQMIPZWFC-DEOSSOPVSA-N
MW439.60 g/mol
LogP6.08
Rot. Bonds12

About tert-butyl (2S)-2-[2-[benzyl(phenylmethoxy)amino]-2-oxoethyl]heptanoate

tert-butyl (2S)-2-[2-[benzyl(phenylmethoxy)amino]-2-oxoethyl]heptanoate (PubChem CID 10048856) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[benzyl(phenylmethoxy)amino]-2-oxoethyl]heptanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[benzyl(phenylmethoxy)amino]-2-oxoethyl]heptanoate
PubChem CID10048856
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Nametert-butyl (2S)-2-[2-[benzyl(phenylmethoxy)amino]-2-oxoethyl]heptanoate
SMILESCCCCC[C@@H](CC(=O)N(Cc1ccccc1)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H37NO4/c1-5-6-9-18-24(26(30)32-27(2,3)4)19-25(29)28(20-22-14-10-7-11-15-22)31-21-23-16-12-8-13-17-23/h7-8,10-17,24H,5-6,9,18-21H2,1-4H3/t24-/m0/s1
InChIKeyINNQTYQMIPZWFC-DEOSSOPVSA-N
XLogP6.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate
CID 175438683
benzyl 2-decyldodecanoate
CID 129279401
3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid
CID 15500493
dibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate
CID 139260871
1-[benzyl(methyl)amino]-3-hexylnonan-2-one
CID 129213407
benzyl 2-propyldecanoate
CID 175305414
trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium
CID 52947307
benzyl (2R)-2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoate
CID 15606069
tert-butyl 2-(benzylamino)decanoate
CID 162010682
benzyl 2-butylhexanoate
CID 175287311
tert-butyl (2R)-2-(phenylmethoxymethyl)butanoate
CID 134963822
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[benzyl(phenylmethoxy)amino]-2-oxoethyl]heptanoate?
The IUPAC name of tert-butyl (2S)-2-[2-[benzyl(phenylmethoxy)amino]-2-oxoethyl]heptanoate (CID 10048856) is tert-butyl (2S)-2-[2-[benzyl(phenylmethoxy)amino]-2-oxoethyl]heptanoate.
What is the SMILES notation for tert-butyl (2S)-2-[2-[benzyl(phenylmethoxy)amino]-2-oxoethyl]heptanoate?
The canonical SMILES for tert-butyl (2S)-2-[2-[benzyl(phenylmethoxy)amino]-2-oxoethyl]heptanoate is CCCCC[C@@H](CC(=O)N(Cc1ccccc1)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[2-[benzyl(phenylmethoxy)amino]-2-oxoethyl]heptanoate?
The InChIKey is INNQTYQMIPZWFC-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H37NO4/c1-5-6-9-18-24(26(30)32-27(2,3)4)19-25(29)28(20-22-14-10-7-11-15-22)31-21-23-16-12-8-13-17-23/h7-8,10-17,24H,5-6,9,18-21H2,1-4H3/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-[benzyl(phenylmethoxy)amino]-2-oxoethyl]heptanoate?
tert-butyl (2S)-2-[2-[benzyl(phenylmethoxy)amino]-2-oxoethyl]heptanoate has a molecular weight of 439.60 g/mol, XLogP of 6.08, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-[benzyl(phenylmethoxy)amino]-2-oxoethyl]heptanoate is sourced from PubChem (CID 10048856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).