[(2S)-butan-2-yl]-[4-[[3-(2-chloropropan-2-yl)-5-hydroxyphenyl]methylamino]-3-hydroxyphenyl]carbamic acid

C21H27ClN2O4 — CID 68725196

IUPAC[(2S)-butan-2-yl]-[4-[[3-(2-chloropropan-2-yl)-5-hydroxyphenyl]methylamino]-3-hydroxyphenyl]carbamic acid
SMILESCC[C@H](C)N(C(=O)O)c1ccc(NCc2cc(O)cc(C(C)(C)Cl)c2)c(O)c1
InChIInChI=1S/C21H27ClN2O4/c1-5-13(2)24(20(27)28)16-6-7-18(19(26)11-16)23-12-14-8-15(21(3,4)22)10-17(25)9-14/h6-11,13,23,25-26H,5,12H2,1-4H3,(H,27,28)/t13-/m0/s1
InChIKeyFYAURYHXVQFWJW-ZDUSSCGKSA-N
MW406.91 g/mol
LogP5.47
Rot. Bonds7

About [(2S)-butan-2-yl]-[4-[[3-(2-chloropropan-2-yl)-5-hydroxyphenyl]methylamino]-3-hydroxyphenyl]carbamic acid

[(2S)-butan-2-yl]-[4-[[3-(2-chloropropan-2-yl)-5-hydroxyphenyl]methylamino]-3-hydroxyphenyl]carbamic acid (PubChem CID 68725196) has the molecular formula C21H27ClN2O4 and a molecular weight of 406.91 g/mol. Its IUPAC name is [(2S)-butan-2-yl]-[4-[[3-(2-chloropropan-2-yl)-5-hydroxyphenyl]methylamino]-3-hydroxyphenyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-butan-2-yl]-[4-[[3-(2-chloropropan-2-yl)-5-hydroxyphenyl]methylamino]-3-hydroxyphenyl]carbamic acid
PubChem CID68725196
Molecular FormulaC21H27ClN2O4
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC Name[(2S)-butan-2-yl]-[4-[[3-(2-chloropropan-2-yl)-5-hydroxyphenyl]methylamino]-3-hydroxyphenyl]carbamic acid
SMILESCC[C@H](C)N(C(=O)O)c1ccc(NCc2cc(O)cc(C(C)(C)Cl)c2)c(O)c1
InChIInChI=1S/C21H27ClN2O4/c1-5-13(2)24(20(27)28)16-6-7-18(19(26)11-16)23-12-14-8-15(21(3,4)22)10-17(25)9-14/h6-11,13,23,25-26H,5,12H2,1-4H3,(H,27,28)/t13-/m0/s1
InChIKeyFYAURYHXVQFWJW-ZDUSSCGKSA-N
XLogP5.47
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.91
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-butan-2-yl]-[4-[[3-(2-chloropropan-2-yl)-5-hydroxyphenyl]methylamino]-3-hydroxyphenyl]carbamic acid with MolForge

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Related Compounds

[(2S)-butan-2-yl]-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]carbamic acid
CID 68732253
[4-[(3-acetamido-5-propan-2-ylphenyl)methylamino]-3-hydroxyphenyl]-[(2S)-butan-2-yl]carbamic acid
CID 68727259
tert-butyl N-[4-[4-[[3-(2-chloropropan-2-yl)-5-phenylmethoxyphenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]carbamate
CID 91288082
4-[4-[[3-(diethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-ylcarbamic acid
CID 68727684
4-[3-hydroxy-4-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]phenyl]butan-2-ylcarbamic acid
CID 68726457
methyl 3-[butan-2-yl-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate
CID 68728724
2-[4-(1-fluoroethyl)-2-hydroxyanilino]acetic acid
CID 115028181
4-[butan-2-yl(carbamoyl)amino]benzoic acid
CID 67181418
3-[[4-(diethylamino)phenyl]methylamino]-4-methoxybenzoic acid
CID 17058715
3-(4-tert-butyl-N-ethylanilino)-2-methylpropanoic acid
CID 82318878
[3-hydroxy-4-(2-methylpropylamino)phenyl] N-butan-2-ylcarbamate
CID 68712751
(3-tert-butylphenyl)methoxy-(1-hydroxypropan-2-yl)carbamic acid
CID 87444087

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl]-[4-[[3-(2-chloropropan-2-yl)-5-hydroxyphenyl]methylamino]-3-hydroxyphenyl]carbamic acid?
The IUPAC name of [(2S)-butan-2-yl]-[4-[[3-(2-chloropropan-2-yl)-5-hydroxyphenyl]methylamino]-3-hydroxyphenyl]carbamic acid (CID 68725196) is [(2S)-butan-2-yl]-[4-[[3-(2-chloropropan-2-yl)-5-hydroxyphenyl]methylamino]-3-hydroxyphenyl]carbamic acid.
What is the SMILES notation for [(2S)-butan-2-yl]-[4-[[3-(2-chloropropan-2-yl)-5-hydroxyphenyl]methylamino]-3-hydroxyphenyl]carbamic acid?
The canonical SMILES for [(2S)-butan-2-yl]-[4-[[3-(2-chloropropan-2-yl)-5-hydroxyphenyl]methylamino]-3-hydroxyphenyl]carbamic acid is CC[C@H](C)N(C(=O)O)c1ccc(NCc2cc(O)cc(C(C)(C)Cl)c2)c(O)c1.
What is the InChIKey of [(2S)-butan-2-yl]-[4-[[3-(2-chloropropan-2-yl)-5-hydroxyphenyl]methylamino]-3-hydroxyphenyl]carbamic acid?
The InChIKey is FYAURYHXVQFWJW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H27ClN2O4/c1-5-13(2)24(20(27)28)16-6-7-18(19(26)11-16)23-12-14-8-15(21(3,4)22)10-17(25)9-14/h6-11,13,23,25-26H,5,12H2,1-4H3,(H,27,28)/t13-/m0/s1.
What are the key properties of [(2S)-butan-2-yl]-[4-[[3-(2-chloropropan-2-yl)-5-hydroxyphenyl]methylamino]-3-hydroxyphenyl]carbamic acid?
[(2S)-butan-2-yl]-[4-[[3-(2-chloropropan-2-yl)-5-hydroxyphenyl]methylamino]-3-hydroxyphenyl]carbamic acid has a molecular weight of 406.91 g/mol, XLogP of 5.47, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl]-[4-[[3-(2-chloropropan-2-yl)-5-hydroxyphenyl]methylamino]-3-hydroxyphenyl]carbamic acid is sourced from PubChem (CID 68725196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).