(2R)-3-methyl-2-(2-phenoxyethylcarbamoylamino)butanoic acid

C14H20N2O4 — CID 79009824

IUPAC(2R)-3-methyl-2-(2-phenoxyethylcarbamoylamino)butanoic acid
SMILESCC(C)[C@@H](NC(=O)NCCOc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-10(2)12(13(17)18)16-14(19)15-8-9-20-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)/t12-/m1/s1
InChIKeyGRYGRAOTRBYSAQ-GFCCVEGCSA-N
MW280.32 g/mol
LogP1.47
Rot. Bonds7

About (2R)-3-methyl-2-(2-phenoxyethylcarbamoylamino)butanoic acid

(2R)-3-methyl-2-(2-phenoxyethylcarbamoylamino)butanoic acid (PubChem CID 79009824) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2R)-3-methyl-2-(2-phenoxyethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-(2-phenoxyethylcarbamoylamino)butanoic acid
PubChem CID79009824
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2R)-3-methyl-2-(2-phenoxyethylcarbamoylamino)butanoic acid
SMILESCC(C)[C@@H](NC(=O)NCCOc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-10(2)12(13(17)18)16-14(19)15-8-9-20-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)/t12-/m1/s1
InChIKeyGRYGRAOTRBYSAQ-GFCCVEGCSA-N
XLogP1.47
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-hydroxybutan-2-yl)-3-(2-phenoxyethyl)urea
CID 75816995
2-amino-N-(2-phenoxyethyl)propanamide;hydrochloride
CID 119268582
2-[(2-ethoxyphenoxy)methylcarbamoylamino]-3-methylbutanoic acid
CID 108877175
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenoxyethyl)urea
CID 108886994
2-bromo-N-(2-phenoxyethyl)propanamide
CID 82108617
N-(2-phenoxyethyl)-2-sulfanylpropanamide
CID 107026809
(2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid
CID 79009625
2-[2-(3-methoxyphenyl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 108900910
3-methyl-2-(2-propoxyethylcarbamoylamino)butanoic acid
CID 106450974
2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide
CID 33249575
methyl 2-(2-phenoxyethylcarbamoylamino)acetate
CID 108887152
3-methyl-2-(2-phenylpropylcarbamoylamino)butanoic acid
CID 103994310

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-(2-phenoxyethylcarbamoylamino)butanoic acid?
The IUPAC name of (2R)-3-methyl-2-(2-phenoxyethylcarbamoylamino)butanoic acid (CID 79009824) is (2R)-3-methyl-2-(2-phenoxyethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-(2-phenoxyethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-(2-phenoxyethylcarbamoylamino)butanoic acid is CC(C)[C@@H](NC(=O)NCCOc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-(2-phenoxyethylcarbamoylamino)butanoic acid?
The InChIKey is GRYGRAOTRBYSAQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-10(2)12(13(17)18)16-14(19)15-8-9-20-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)/t12-/m1/s1.
What are the key properties of (2R)-3-methyl-2-(2-phenoxyethylcarbamoylamino)butanoic acid?
(2R)-3-methyl-2-(2-phenoxyethylcarbamoylamino)butanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.47, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-(2-phenoxyethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 79009824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).