O-benzylhydroxylamine;tert-butyl N-(4-amino-4-oxobutyl)carbamate;ethyl acetate;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;[4-oxo-4-(phenylmethoxyamino)butyl]azanium;phenylmethanol;chloride

C47H77ClN6O13 — CID 159717559

IUPACO-benzylhydroxylamine;tert-butyl N-(4-amino-4-oxobutyl)carbamate;ethyl acetate;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;[4-oxo-4-(phenylmethoxyamino)butyl]azanium;phenylmethanol;chloride
SMILESCC(C)(C)OC(=O)NCCCC(=O)O.CC(C)(C)OC(=O)NCCCC(N)=O.CCOC(C)=O.NOCc1ccccc1.OCc1ccccc1.[Cl-].[NH3+]CCCC(=O)NOCc1ccccc1
InChIInChI=1S/C11H16N2O2.C9H18N2O3.C9H17NO4.C7H9NO.C7H8O.C4H8O2.ClH/c12-8-4-7-11(14)13-15-9-10-5-2-1-3-6-10;1-9(2,3)14-8(13)11-6-4-5-7(10)12;1-9(2,3)14-8(13)10-6-4-5-7(11)12;8-9-6-7-4-2-1-3-5-7;8-6-7-4-2-1-3-5-7;1-3-6-4(2)5;/h1-3,5-6H,4,7-9,12H2,(H,13,14);4-6H2,1-3H3,(H2,10,12)(H,11,13);4-6H2,1-3H3,(H,10,13)(H,11,12);1-5H,6,8H2;1-5,8H,6H2;3H2,1-2H3;1H
InChIKeyPXUZMAGEMLDHTE-UHFFFAOYSA-N
MW969.61 g/mol
LogP2.24
Rot. Bonds18

About O-benzylhydroxylamine;tert-butyl N-(4-amino-4-oxobutyl)carbamate;ethyl acetate;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;[4-oxo-4-(phenylmethoxyamino)butyl]azanium;phenylmethanol;chloride

O-benzylhydroxylamine;tert-butyl N-(4-amino-4-oxobutyl)carbamate;ethyl acetate;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;[4-oxo-4-(phenylmethoxyamino)butyl]azanium;phenylmethanol;chloride (PubChem CID 159717559) has the molecular formula C47H77ClN6O13 and a molecular weight of 969.61 g/mol. Its IUPAC name is O-benzylhydroxylamine;tert-butyl N-(4-amino-4-oxobutyl)carbamate;ethyl acetate;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;[4-oxo-4-(phenylmethoxyamino)butyl]azanium;phenylmethanol;chloride.

Molecular Properties

Compound NameO-benzylhydroxylamine;tert-butyl N-(4-amino-4-oxobutyl)carbamate;ethyl acetate;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;[4-oxo-4-(phenylmethoxyamino)butyl]azanium;phenylmethanol;chloride
PubChem CID159717559
Molecular FormulaC47H77ClN6O13
Molecular Weight969.61 g/mol
Exact Mass968.52
IUPAC NameO-benzylhydroxylamine;tert-butyl N-(4-amino-4-oxobutyl)carbamate;ethyl acetate;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;[4-oxo-4-(phenylmethoxyamino)butyl]azanium;phenylmethanol;chloride
SMILESCC(C)(C)OC(=O)NCCCC(=O)O.CC(C)(C)OC(=O)NCCCC(N)=O.CCOC(C)=O.NOCc1ccccc1.OCc1ccccc1.[Cl-].[NH3+]CCCC(=O)NOCc1ccccc1
InChIInChI=1S/C11H16N2O2.C9H18N2O3.C9H17NO4.C7H9NO.C7H8O.C4H8O2.ClH/c12-8-4-7-11(14)13-15-9-10-5-2-1-3-6-10;1-9(2,3)14-8(13)11-6-4-5-7(10)12;1-9(2,3)14-8(13)10-6-4-5-7(11)12;8-9-6-7-4-2-1-3-5-7;8-6-7-4-2-1-3-5-7;1-3-6-4(2)5;/h1-3,5-6H,4,7-9,12H2,(H,13,14);4-6H2,1-3H3,(H2,10,12)(H,11,13);4-6H2,1-3H3,(H,10,13)(H,11,12);1-5H,6,8H2;1-5,8H,6H2;3H2,1-2H3;1H
InChIKeyPXUZMAGEMLDHTE-UHFFFAOYSA-N
XLogP2.24
TPSA304.80 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.61
LogP ≤ 52.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze O-benzylhydroxylamine;tert-butyl N-(4-amino-4-oxobutyl)carbamate;ethyl acetate;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;[4-oxo-4-(phenylmethoxyamino)butyl]azanium;phenylmethanol;chloride with MolForge

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Related Compounds

tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
CID 9227591
tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
CID 59535553
[6-oxo-6-(phenylmethoxyamino)hexyl]azanium
CID 59535547
[7-oxo-7-(phenylmethoxyamino)heptyl]azanium
CID 59535539
7-oxo-7-(phenylmethoxyamino)heptanoic acid
CID 57439168
tert-butyl N-[2-oxo-2-[[2-oxo-2-(phenylmethoxyamino)ethyl]amino]ethyl]carbamate
CID 10382434
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
benzyl [3-hydroxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propyl] carbonate;[6-[(1-hydroxy-3-phenylmethoxycarbonyloxypropan-2-yl)amino]-6-oxohexyl]azanium;methane;acetate
CID 158770373
N-phenylmethoxyhexanamide
CID 60717350
tert-butyl N-[(5S)-6-amino-5-[benzyl-[4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pent-2-enoyl]amino]-6-oxohexyl]carbamate
CID 57283723

Frequently Asked Questions

What is the IUPAC name of O-benzylhydroxylamine;tert-butyl N-(4-amino-4-oxobutyl)carbamate;ethyl acetate;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;[4-oxo-4-(phenylmethoxyamino)butyl]azanium;phenylmethanol;chloride?
The IUPAC name of O-benzylhydroxylamine;tert-butyl N-(4-amino-4-oxobutyl)carbamate;ethyl acetate;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;[4-oxo-4-(phenylmethoxyamino)butyl]azanium;phenylmethanol;chloride (CID 159717559) is O-benzylhydroxylamine;tert-butyl N-(4-amino-4-oxobutyl)carbamate;ethyl acetate;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;[4-oxo-4-(phenylmethoxyamino)butyl]azanium;phenylmethanol;chloride.
What is the SMILES notation for O-benzylhydroxylamine;tert-butyl N-(4-amino-4-oxobutyl)carbamate;ethyl acetate;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;[4-oxo-4-(phenylmethoxyamino)butyl]azanium;phenylmethanol;chloride?
The canonical SMILES for O-benzylhydroxylamine;tert-butyl N-(4-amino-4-oxobutyl)carbamate;ethyl acetate;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;[4-oxo-4-(phenylmethoxyamino)butyl]azanium;phenylmethanol;chloride is CC(C)(C)OC(=O)NCCCC(=O)O.CC(C)(C)OC(=O)NCCCC(N)=O.CCOC(C)=O.NOCc1ccccc1.OCc1ccccc1.[Cl-].[NH3+]CCCC(=O)NOCc1ccccc1.
What is the InChIKey of O-benzylhydroxylamine;tert-butyl N-(4-amino-4-oxobutyl)carbamate;ethyl acetate;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;[4-oxo-4-(phenylmethoxyamino)butyl]azanium;phenylmethanol;chloride?
The InChIKey is PXUZMAGEMLDHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2.C9H18N2O3.C9H17NO4.C7H9NO.C7H8O.C4H8O2.ClH/c12-8-4-7-11(14)13-15-9-10-5-2-1-3-6-10;1-9(2,3)14-8(13)11-6-4-5-7(10)12;1-9(2,3)14-8(13)10-6-4-5-7(11)12;8-9-6-7-4-2-1-3-5-7;8-6-7-4-2-1-3-5-7;1-3-6-4(2)5;/h1-3,5-6H,4,7-9,12H2,(H,13,14);4-6H2,1-3H3,(H2,10,12)(H,11,13);4-6H2,1-3H3,(H,10,13)(H,11,12);1-5H,6,8H2;1-5,8H,6H2;3H2,1-2H3;1H.
What are the key properties of O-benzylhydroxylamine;tert-butyl N-(4-amino-4-oxobutyl)carbamate;ethyl acetate;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;[4-oxo-4-(phenylmethoxyamino)butyl]azanium;phenylmethanol;chloride?
O-benzylhydroxylamine;tert-butyl N-(4-amino-4-oxobutyl)carbamate;ethyl acetate;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;[4-oxo-4-(phenylmethoxyamino)butyl]azanium;phenylmethanol;chloride has a molecular weight of 969.61 g/mol, XLogP of 2.24, 18 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for O-benzylhydroxylamine;tert-butyl N-(4-amino-4-oxobutyl)carbamate;ethyl acetate;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;[4-oxo-4-(phenylmethoxyamino)butyl]azanium;phenylmethanol;chloride is sourced from PubChem (CID 159717559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).