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

C23H31N3O4 — CID 68727259

IUPAC[4-[(3-acetamido-5-propan-2-ylphenyl)methylamino]-3-hydroxyphenyl]-[(2S)-butan-2-yl]carbamic acid
SMILESCC[C@H](C)N(C(=O)O)c1ccc(NCc2cc(NC(C)=O)cc(C(C)C)c2)c(O)c1
InChIInChI=1S/C23H31N3O4/c1-6-15(4)26(23(29)30)20-7-8-21(22(28)12-20)24-13-17-9-18(14(2)3)11-19(10-17)25-16(5)27/h7-12,14-15,24,28H,6,13H2,1-5H3,(H,25,27)(H,29,30)/t15-/m0/s1
InChIKeyUGLSWSXBLSKABK-HNNXBMFYSA-N
MW413.52 g/mol
LogP5.37
Rot. Bonds8

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

[4-[(3-acetamido-5-propan-2-ylphenyl)methylamino]-3-hydroxyphenyl]-[(2S)-butan-2-yl]carbamic acid (PubChem CID 68727259) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is [4-[(3-acetamido-5-propan-2-ylphenyl)methylamino]-3-hydroxyphenyl]-[(2S)-butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-[(3-acetamido-5-propan-2-ylphenyl)methylamino]-3-hydroxyphenyl]-[(2S)-butan-2-yl]carbamic acid
PubChem CID68727259
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name[4-[(3-acetamido-5-propan-2-ylphenyl)methylamino]-3-hydroxyphenyl]-[(2S)-butan-2-yl]carbamic acid
SMILESCC[C@H](C)N(C(=O)O)c1ccc(NCc2cc(NC(C)=O)cc(C(C)C)c2)c(O)c1
InChIInChI=1S/C23H31N3O4/c1-6-15(4)26(23(29)30)20-7-8-21(22(28)12-20)24-13-17-9-18(14(2)3)11-19(10-17)25-16(5)27/h7-12,14-15,24,28H,6,13H2,1-5H3,(H,25,27)(H,29,30)/t15-/m0/s1
InChIKeyUGLSWSXBLSKABK-HNNXBMFYSA-N
XLogP5.37
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-butan-2-yl]-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]carbamic acid
CID 68732253
[(2S)-butan-2-yl]-[4-[[3-(2-chloropropan-2-yl)-5-hydroxyphenyl]methylamino]-3-hydroxyphenyl]carbamic acid
CID 68725196
N-(3-fluoro-5-propan-2-ylphenyl)acetamide
CID 139423265
N-[3-[(3,4-dihydroxyphenyl)methylamino]-4-fluorophenyl]acetamide
CID 43672553
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
N-[3-[(3-bromo-4-hydroxyphenyl)methylamino]-4-methylphenyl]acetamide
CID 60961965
2-[(4-acetamidophenyl)methyl-methylamino]butanoic acid
CID 65068255
N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]acetamide
CID 17099998
N-[4-hydroxy-3-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]acetamide
CID 125464014
3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-aminopropanoic acid
CID 5233914
N-[3-[2-[[(2R)-butan-2-yl]-methylamino]ethylcarbamoylamino]-4-methylphenyl]acetamide
CID 95145437
N-[4-[[2-(benzylamino)-4-methoxyphenyl]carbamoyl-sulfanylamino]phenyl]acetamide
CID 57267742

Frequently Asked Questions

What is the IUPAC name of [4-[(3-acetamido-5-propan-2-ylphenyl)methylamino]-3-hydroxyphenyl]-[(2S)-butan-2-yl]carbamic acid?
The IUPAC name of [4-[(3-acetamido-5-propan-2-ylphenyl)methylamino]-3-hydroxyphenyl]-[(2S)-butan-2-yl]carbamic acid (CID 68727259) is [4-[(3-acetamido-5-propan-2-ylphenyl)methylamino]-3-hydroxyphenyl]-[(2S)-butan-2-yl]carbamic acid.
What is the SMILES notation for [4-[(3-acetamido-5-propan-2-ylphenyl)methylamino]-3-hydroxyphenyl]-[(2S)-butan-2-yl]carbamic acid?
The canonical SMILES for [4-[(3-acetamido-5-propan-2-ylphenyl)methylamino]-3-hydroxyphenyl]-[(2S)-butan-2-yl]carbamic acid is CC[C@H](C)N(C(=O)O)c1ccc(NCc2cc(NC(C)=O)cc(C(C)C)c2)c(O)c1.
What is the InChIKey of [4-[(3-acetamido-5-propan-2-ylphenyl)methylamino]-3-hydroxyphenyl]-[(2S)-butan-2-yl]carbamic acid?
The InChIKey is UGLSWSXBLSKABK-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-6-15(4)26(23(29)30)20-7-8-21(22(28)12-20)24-13-17-9-18(14(2)3)11-19(10-17)25-16(5)27/h7-12,14-15,24,28H,6,13H2,1-5H3,(H,25,27)(H,29,30)/t15-/m0/s1.
What are the key properties of [4-[(3-acetamido-5-propan-2-ylphenyl)methylamino]-3-hydroxyphenyl]-[(2S)-butan-2-yl]carbamic acid?
[4-[(3-acetamido-5-propan-2-ylphenyl)methylamino]-3-hydroxyphenyl]-[(2S)-butan-2-yl]carbamic acid has a molecular weight of 413.52 g/mol, XLogP of 5.37, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-acetamido-5-propan-2-ylphenyl)methylamino]-3-hydroxyphenyl]-[(2S)-butan-2-yl]carbamic acid is sourced from PubChem (CID 68727259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).