tert-butyl 2-[[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-(4-phenylphenyl)sulfonylamino]acetate

C30H36N2O6S — CID 25178571

IUPACtert-butyl 2-[[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-(4-phenylphenyl)sulfonylamino]acetate
SMILESCC(C)[C@H](C(=O)NOCc1ccccc1)N(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H36N2O6S/c1-22(2)28(29(34)31-37-21-23-12-8-6-9-13-23)32(20-27(33)38-30(3,4)5)39(35,36)26-18-16-25(17-19-26)24-14-10-7-11-15-24/h6-19,22,28H,20-21H2,1-5H3,(H,31,34)/t28-/m1/s1
InChIKeyUAAYTKWOENIKHK-MUUNZHRXSA-N
MW552.69 g/mol
LogP4.96
Rot. Bonds11

About tert-butyl 2-[[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-(4-phenylphenyl)sulfonylamino]acetate

tert-butyl 2-[[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-(4-phenylphenyl)sulfonylamino]acetate (PubChem CID 25178571) has the molecular formula C30H36N2O6S and a molecular weight of 552.69 g/mol. Its IUPAC name is tert-butyl 2-[[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-(4-phenylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-(4-phenylphenyl)sulfonylamino]acetate
PubChem CID25178571
Molecular FormulaC30H36N2O6S
Molecular Weight552.69 g/mol
Exact Mass552.23
IUPAC Nametert-butyl 2-[[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-(4-phenylphenyl)sulfonylamino]acetate
SMILESCC(C)[C@H](C(=O)NOCc1ccccc1)N(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H36N2O6S/c1-22(2)28(29(34)31-37-21-23-12-8-6-9-13-23)32(20-27(33)38-30(3,4)5)39(35,36)26-18-16-25(17-19-26)24-14-10-7-11-15-24/h6-19,22,28H,20-21H2,1-5H3,(H,31,34)/t28-/m1/s1
InChIKeyUAAYTKWOENIKHK-MUUNZHRXSA-N
XLogP4.96
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.69
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-(4-phenylphenyl)sulfonylamino]acetate with MolForge

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Related Compounds

tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate
CID 25180862
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415
[1-[(4-methylphenyl)sulfonyl-octylamino]-2-oxo-2-(phenylmethoxyamino)ethyl] 2-[(4-methylphenyl)sulfonyl-octylamino]acetate
CID 57211404
(2R)-N-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
CID 22859998
tert-butyl 2-[(4-phenylmethoxyphenyl)sulfonyl-propan-2-yloxyamino]acetate
CID 71652385
(2R)-2-[3H-benzimidazol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-3-methyl-N-phenylmethoxybutanamide
CID 18337563
(2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10552022
4-benzylsulfanyl-N-[(2-methylpropan-2-yl)oxy]-2-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]butanamide
CID 18786188
tert-butyl 3-methyl-2-[3-methylbutyl-(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]butanoate
CID 67155211
benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
CID 158977927
tert-butyl N-[1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]carbamate
CID 14134551
2-[[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]-3-methyl-N-phenylmethoxybutanamide;hydrochloride
CID 22122044

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-(4-phenylphenyl)sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-(4-phenylphenyl)sulfonylamino]acetate (CID 25178571) is tert-butyl 2-[[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-(4-phenylphenyl)sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-(4-phenylphenyl)sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-(4-phenylphenyl)sulfonylamino]acetate is CC(C)[C@H](C(=O)NOCc1ccccc1)N(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-[[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-(4-phenylphenyl)sulfonylamino]acetate?
The InChIKey is UAAYTKWOENIKHK-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H36N2O6S/c1-22(2)28(29(34)31-37-21-23-12-8-6-9-13-23)32(20-27(33)38-30(3,4)5)39(35,36)26-18-16-25(17-19-26)24-14-10-7-11-15-24/h6-19,22,28H,20-21H2,1-5H3,(H,31,34)/t28-/m1/s1.
What are the key properties of tert-butyl 2-[[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-(4-phenylphenyl)sulfonylamino]acetate?
tert-butyl 2-[[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-(4-phenylphenyl)sulfonylamino]acetate has a molecular weight of 552.69 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-(4-phenylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 25178571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).