tert-butyl N-[(2S)-1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-5-hydroxy-4,4-dimethylpentan-2-yl]carbamate

C33H41ClN2O6 — CID 59116541

IUPACtert-butyl N-[(2S)-1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-5-hydroxy-4,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)(CO)C[C@@H](CN(C(=O)CCl)c1ccccc1Oc1ccccc1OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H41ClN2O6/c1-32(2,3)42-31(39)35-25(19-33(4,5)23-37)21-36(30(38)20-34)26-15-9-10-16-27(26)41-29-18-12-11-17-28(29)40-22-24-13-7-6-8-14-24/h6-18,25,37H,19-23H2,1-5H3,(H,35,39)/t25-/m0/s1
InChIKeyGZNGUMXOKQIMFD-VWLOTQADSA-N
MW597.15 g/mol
LogP6.93
Rot. Bonds13

About tert-butyl N-[(2S)-1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-5-hydroxy-4,4-dimethylpentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-5-hydroxy-4,4-dimethylpentan-2-yl]carbamate (PubChem CID 59116541) has the molecular formula C33H41ClN2O6 and a molecular weight of 597.15 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-5-hydroxy-4,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-5-hydroxy-4,4-dimethylpentan-2-yl]carbamate
PubChem CID59116541
Molecular FormulaC33H41ClN2O6
Molecular Weight597.15 g/mol
Exact Mass596.27
IUPAC Nametert-butyl N-[(2S)-1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-5-hydroxy-4,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)(CO)C[C@@H](CN(C(=O)CCl)c1ccccc1Oc1ccccc1OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H41ClN2O6/c1-32(2,3)42-31(39)35-25(19-33(4,5)23-37)21-36(30(38)20-34)26-15-9-10-16-27(26)41-29-18-12-11-17-28(29)40-22-24-13-7-6-8-14-24/h6-18,25,37H,19-23H2,1-5H3,(H,35,39)/t25-/m0/s1
InChIKeyGZNGUMXOKQIMFD-VWLOTQADSA-N
XLogP6.93
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.15
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-4-hydroxybutan-2-yl]carbamate
CID 22086813
tert-butyl N-[(2S)-5-hydroxy-4,4-dimethyl-1-[2-(2-phenylmethoxyphenoxy)anilino]pentan-2-yl]carbamate
CID 59116563
tert-butyl N-[1-[benzyl-(2-chloroacetyl)amino]propan-2-yl]carbamate
CID 175047776
tert-butyl N-[(1S,2S)-2-(hydroxymethyl)-3-methyl-1-(2-phenylmethoxyphenyl)butyl]carbamate
CID 132595949
tert-butyl N-(1,5-dihydroxy-4,4-dimethylpentan-2-yl)carbamate
CID 20792131
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamate
CID 142063959
tert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 66639728
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
benzyl N-[(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 54311915
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
tert-butyl N-[(3S)-5-chloro-4-oxo-2-(4-phenylmethoxyphenyl)pent-1-en-3-yl]carbamate
CID 143072680

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-5-hydroxy-4,4-dimethylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-5-hydroxy-4,4-dimethylpentan-2-yl]carbamate (CID 59116541) is tert-butyl N-[(2S)-1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-5-hydroxy-4,4-dimethylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-5-hydroxy-4,4-dimethylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-5-hydroxy-4,4-dimethylpentan-2-yl]carbamate is CC(C)(CO)C[C@@H](CN(C(=O)CCl)c1ccccc1Oc1ccccc1OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-5-hydroxy-4,4-dimethylpentan-2-yl]carbamate?
The InChIKey is GZNGUMXOKQIMFD-VWLOTQADSA-N. The full InChI is InChI=1S/C33H41ClN2O6/c1-32(2,3)42-31(39)35-25(19-33(4,5)23-37)21-36(30(38)20-34)26-15-9-10-16-27(26)41-29-18-12-11-17-28(29)40-22-24-13-7-6-8-14-24/h6-18,25,37H,19-23H2,1-5H3,(H,35,39)/t25-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-5-hydroxy-4,4-dimethylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-5-hydroxy-4,4-dimethylpentan-2-yl]carbamate has a molecular weight of 597.15 g/mol, XLogP of 6.93, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[N-(2-chloroacetyl)-2-(2-phenylmethoxyphenoxy)anilino]-5-hydroxy-4,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 59116541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).