tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate

C17H24Cl2N2O4 — CID 70444747

IUPACtert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C17H24Cl2N2O4/c1-9(2)6-13(21-16(24)25-17(3,4)5)15(23)20-10-7-11(18)14(22)12(19)8-10/h7-9,13,22H,6H2,1-5H3,(H,20,23)(H,21,24)/t13-/m0/s1
InChIKeySYCBWBYEPAMHII-ZDUSSCGKSA-N
MW391.30 g/mol
LogP4.58
Rot. Bonds5

About tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 70444747) has the molecular formula C17H24Cl2N2O4 and a molecular weight of 391.30 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID70444747
Molecular FormulaC17H24Cl2N2O4
Molecular Weight391.30 g/mol
Exact Mass390.11
IUPAC Nametert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C17H24Cl2N2O4/c1-9(2)6-13(21-16(24)25-17(3,4)5)15(23)20-10-7-11(18)14(22)12(19)8-10/h7-9,13,22H,6H2,1-5H3,(H,20,23)(H,21,24)/t13-/m0/s1
InChIKeySYCBWBYEPAMHII-ZDUSSCGKSA-N
XLogP4.58
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 59991877
methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 15540458
tert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 165404735
tert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate
CID 155748235
tert-butyl N-[(2S)-1-[(4,7-dihydroxy-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 164624600
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
tert-butyl N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7038768
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 7018767
tert-butyl N-[1-(3-chloro-4-fluoro-5-methylanilino)-1-oxopropan-2-yl]carbamate
CID 91297307
tert-butyl N-[(2S)-1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 101493965
tert-butyl N-[(2R)-1-[[(2S)-1-(4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10528401

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate (CID 70444747) is tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is SYCBWBYEPAMHII-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24Cl2N2O4/c1-9(2)6-13(21-16(24)25-17(3,4)5)15(23)20-10-7-11(18)14(22)12(19)8-10/h7-9,13,22H,6H2,1-5H3,(H,20,23)(H,21,24)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 391.30 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 70444747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).