[(2R,3R)-2,3-dihydroxy-4-(4-methoxyanilino)butyl]carbamic acid

C12H18N2O5 — CID 166759575

IUPAC[(2R,3R)-2,3-dihydroxy-4-(4-methoxyanilino)butyl]carbamic acid
SMILESCOc1ccc(NC[C@@H](O)[C@H](O)CNC(=O)O)cc1
InChIInChI=1S/C12H18N2O5/c1-19-9-4-2-8(3-5-9)13-6-10(15)11(16)7-14-12(17)18/h2-5,10-11,13-16H,6-7H2,1H3,(H,17,18)/t10-,11-/m1/s1
InChIKeyHQAYVLZWWPZYIU-GHMZBOCLSA-N
MW270.28 g/mol
LogP0.10
Rot. Bonds7

About [(2R,3R)-2,3-dihydroxy-4-(4-methoxyanilino)butyl]carbamic acid

[(2R,3R)-2,3-dihydroxy-4-(4-methoxyanilino)butyl]carbamic acid (PubChem CID 166759575) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is [(2R,3R)-2,3-dihydroxy-4-(4-methoxyanilino)butyl]carbamic acid.

Molecular Properties

Compound Name[(2R,3R)-2,3-dihydroxy-4-(4-methoxyanilino)butyl]carbamic acid
PubChem CID166759575
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name[(2R,3R)-2,3-dihydroxy-4-(4-methoxyanilino)butyl]carbamic acid
SMILESCOc1ccc(NC[C@@H](O)[C@H](O)CNC(=O)O)cc1
InChIInChI=1S/C12H18N2O5/c1-19-9-4-2-8(3-5-9)13-6-10(15)11(16)7-14-12(17)18/h2-5,10-11,13-16H,6-7H2,1H3,(H,17,18)/t10-,11-/m1/s1
InChIKeyHQAYVLZWWPZYIU-GHMZBOCLSA-N
XLogP0.10
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-methoxyanilino)propan-2-yl]carbamic acid
CID 141107988
[2-(4-methoxyanilino)-2-oxoethyl]carbamic acid
CID 67025275
1-(4-methoxyanilino)-3-(4-methoxyphenoxy)propan-2-ol
CID 16800318
1-(4-methoxyanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 60901883
2-(4-methoxyanilino)-N-phenylacetamide
CID 7636829
1-anilino-3-(4-methoxyphenoxy)propan-2-ol
CID 45153561
2-(4-ethylanilino)-1-(4-methoxyphenyl)ethanol
CID 60901649
2-fluoro-3-(4-methoxyanilino)-2-methylpropanoic acid
CID 105484472
[2,3-dihydroxy-4-[(4-methoxyphenyl)carbamoyloxy]butyl] N-(4-methoxyphenyl)carbamate
CID 122366886
(6-methoxynaphthalen-2-yl)methylcarbamic acid
CID 115170918
N-[2-(4-methoxyanilino)ethyl]propanamide
CID 12709131
2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione
CID 171988818

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2,3-dihydroxy-4-(4-methoxyanilino)butyl]carbamic acid?
The IUPAC name of [(2R,3R)-2,3-dihydroxy-4-(4-methoxyanilino)butyl]carbamic acid (CID 166759575) is [(2R,3R)-2,3-dihydroxy-4-(4-methoxyanilino)butyl]carbamic acid.
What is the SMILES notation for [(2R,3R)-2,3-dihydroxy-4-(4-methoxyanilino)butyl]carbamic acid?
The canonical SMILES for [(2R,3R)-2,3-dihydroxy-4-(4-methoxyanilino)butyl]carbamic acid is COc1ccc(NC[C@@H](O)[C@H](O)CNC(=O)O)cc1.
What is the InChIKey of [(2R,3R)-2,3-dihydroxy-4-(4-methoxyanilino)butyl]carbamic acid?
The InChIKey is HQAYVLZWWPZYIU-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-19-9-4-2-8(3-5-9)13-6-10(15)11(16)7-14-12(17)18/h2-5,10-11,13-16H,6-7H2,1H3,(H,17,18)/t10-,11-/m1/s1.
What are the key properties of [(2R,3R)-2,3-dihydroxy-4-(4-methoxyanilino)butyl]carbamic acid?
[(2R,3R)-2,3-dihydroxy-4-(4-methoxyanilino)butyl]carbamic acid has a molecular weight of 270.28 g/mol, XLogP of 0.10, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2,3-dihydroxy-4-(4-methoxyanilino)butyl]carbamic acid is sourced from PubChem (CID 166759575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).