(2R)-3-(4-carbamimidoyl-3-hydroxyphenoxy)-2-methylpropanoic acid

C11H14N2O4 — CID 137249466

IUPAC(2R)-3-(4-carbamimidoyl-3-hydroxyphenoxy)-2-methylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(OC[C@@H](C)C(=O)O)cc1O
InChIInChI=1S/C11H14N2O4/c1-6(11(15)16)5-17-7-2-3-8(10(12)13)9(14)4-7/h2-4,6,14H,5H2,1H3,(H3,12,13)(H,15,16)/t6-/m1/s1
InChIKeyDYRYNIOLDPVPHK-ZCFIWIBFSA-N
MW238.24 g/mol
LogP0.78
Rot. Bonds5

About (2R)-3-(4-carbamimidoyl-3-hydroxyphenoxy)-2-methylpropanoic acid

(2R)-3-(4-carbamimidoyl-3-hydroxyphenoxy)-2-methylpropanoic acid (PubChem CID 137249466) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is (2R)-3-(4-carbamimidoyl-3-hydroxyphenoxy)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-carbamimidoyl-3-hydroxyphenoxy)-2-methylpropanoic acid
PubChem CID137249466
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name(2R)-3-(4-carbamimidoyl-3-hydroxyphenoxy)-2-methylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(OC[C@@H](C)C(=O)O)cc1O
InChIInChI=1S/C11H14N2O4/c1-6(11(15)16)5-17-7-2-3-8(10(12)13)9(14)4-7/h2-4,6,14H,5H2,1H3,(H3,12,13)(H,15,16)/t6-/m1/s1
InChIKeyDYRYNIOLDPVPHK-ZCFIWIBFSA-N
XLogP0.78
TPSA116.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-4-(2-methylpropoxy)benzoic acid
CID 154092894
2-chloro-4-(2-methylbutoxy)benzenecarboximidamide
CID 102724610
2-amino-1-[2-hydroxy-4-(2-hydroxypropoxy)phenyl]ethanone
CID 170860723
(2S)-2-methyl-3-phenoxypropanoic acid
CID 11367349
methyl 4-carbamimidoyl-3-hydroxybenzoate
CID 136830223
2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 43537580
4-(3-amino-2-methyl-3-oxopropoxy)-2-fluorobenzoic acid
CID 107675315
(2S)-3-(4-chlorophenoxy)-2-methylpropanoic acid
CID 10353214
4-(2,2-difluoroethoxy)-2-hydroxybenzoic acid
CID 10242483
[2-hydroxy-4-(2-methylpropoxy)phenyl]-[4-(2-methylpropoxy)phenyl]methanone
CID 141021495
4-(2-methoxyethoxy)-2-methylbenzenecarboximidamide
CID 81276554
3-(7-hydroxynaphthalen-2-yl)oxy-2-methylpropanamide
CID 43312351

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-carbamimidoyl-3-hydroxyphenoxy)-2-methylpropanoic acid?
The IUPAC name of (2R)-3-(4-carbamimidoyl-3-hydroxyphenoxy)-2-methylpropanoic acid (CID 137249466) is (2R)-3-(4-carbamimidoyl-3-hydroxyphenoxy)-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-(4-carbamimidoyl-3-hydroxyphenoxy)-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-(4-carbamimidoyl-3-hydroxyphenoxy)-2-methylpropanoic acid is [H]/N=C(\N)c1ccc(OC[C@@H](C)C(=O)O)cc1O.
What is the InChIKey of (2R)-3-(4-carbamimidoyl-3-hydroxyphenoxy)-2-methylpropanoic acid?
The InChIKey is DYRYNIOLDPVPHK-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-6(11(15)16)5-17-7-2-3-8(10(12)13)9(14)4-7/h2-4,6,14H,5H2,1H3,(H3,12,13)(H,15,16)/t6-/m1/s1.
What are the key properties of (2R)-3-(4-carbamimidoyl-3-hydroxyphenoxy)-2-methylpropanoic acid?
(2R)-3-(4-carbamimidoyl-3-hydroxyphenoxy)-2-methylpropanoic acid has a molecular weight of 238.24 g/mol, XLogP of 0.78, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-carbamimidoyl-3-hydroxyphenoxy)-2-methylpropanoic acid is sourced from PubChem (CID 137249466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).