[1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-hydroxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamic acid

C20H24N2O6 — CID 18386813

IUPAC[1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-hydroxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamic acid
SMILESCC(Cc1ccc(O)cc1)(NC(=O)O)C(=O)NC(CO)C(O)c1ccccc1
InChIInChI=1S/C20H24N2O6/c1-20(22-19(27)28,11-13-7-9-15(24)10-8-13)18(26)21-16(12-23)17(25)14-5-3-2-4-6-14/h2-10,16-17,22-25H,11-12H2,1H3,(H,21,26)(H,27,28)
InChIKeyCMLNIRLISQMSPR-UHFFFAOYSA-N
MW388.42 g/mol
LogP1.17
Rot. Bonds8

About [1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-hydroxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamic acid

[1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-hydroxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamic acid (PubChem CID 18386813) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is [1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-hydroxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-hydroxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamic acid
PubChem CID18386813
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Name[1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-hydroxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamic acid
SMILESCC(Cc1ccc(O)cc1)(NC(=O)O)C(=O)NC(CO)C(O)c1ccccc1
InChIInChI=1S/C20H24N2O6/c1-20(22-19(27)28,11-13-7-9-15(24)10-8-13)18(26)21-16(12-23)17(25)14-5-3-2-4-6-14/h2-10,16-17,22-25H,11-12H2,1H3,(H,21,26)(H,27,28)
InChIKeyCMLNIRLISQMSPR-UHFFFAOYSA-N
XLogP1.17
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.42
LogP ≤ 51.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-hydroxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-hydroxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamic acid (CID 18386813) is [1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-hydroxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-hydroxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-hydroxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamic acid is CC(Cc1ccc(O)cc1)(NC(=O)O)C(=O)NC(CO)C(O)c1ccccc1.
What is the InChIKey of [1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-hydroxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamic acid?
The InChIKey is CMLNIRLISQMSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-20(22-19(27)28,11-13-7-9-15(24)10-8-13)18(26)21-16(12-23)17(25)14-5-3-2-4-6-14/h2-10,16-17,22-25H,11-12H2,1H3,(H,21,26)(H,27,28).
What are the key properties of [1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-hydroxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamic acid?
[1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-hydroxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamic acid has a molecular weight of 388.42 g/mol, XLogP of 1.17, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-hydroxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 18386813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).