(2R,3R)-3-(4-methoxyanilino)-2,4-dimethylpentanoic acid

C14H21NO3 — CID 11448103

IUPAC(2R,3R)-3-(4-methoxyanilino)-2,4-dimethylpentanoic acid
SMILESCOc1ccc(N[C@H](C(C)C)[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-9(2)13(10(3)14(16)17)15-11-5-7-12(18-4)8-6-11/h5-10,13,15H,1-4H3,(H,16,17)/t10-,13-/m1/s1
InChIKeyXMPCKPNUWDVDLM-ZWNOBZJWSA-N
MW251.33 g/mol
LogP2.85
Rot. Bonds6

About (2R,3R)-3-(4-methoxyanilino)-2,4-dimethylpentanoic acid

(2R,3R)-3-(4-methoxyanilino)-2,4-dimethylpentanoic acid (PubChem CID 11448103) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (2R,3R)-3-(4-methoxyanilino)-2,4-dimethylpentanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-(4-methoxyanilino)-2,4-dimethylpentanoic acid
PubChem CID11448103
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(2R,3R)-3-(4-methoxyanilino)-2,4-dimethylpentanoic acid
SMILESCOc1ccc(N[C@H](C(C)C)[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-9(2)13(10(3)14(16)17)15-11-5-7-12(18-4)8-6-11/h5-10,13,15H,1-4H3,(H,16,17)/t10-,13-/m1/s1
InChIKeyXMPCKPNUWDVDLM-ZWNOBZJWSA-N
XLogP2.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-methoxyanilino)-3-methylbutanoic acid
CID 54496950
(3R,4R)-1,3-dihydroxy-4-(4-methoxyanilino)-5-methylhexan-2-one
CID 101459600
(4S,5S)-6,6-dimethoxy-5-(4-methoxyanilino)-4-methylhexan-3-one
CID 101455324
(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanedioic acid
CID 54549450
(2R)-2-(4-methoxyanilino)pentanoic acid
CID 11085419
methyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate
CID 10105611
2-methyl-3-(4-propan-2-yloxyanilino)butanoic acid
CID 79391626
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
2-(4-methoxyanilino)-4,4-dimethylpentanoic acid
CID 62950052
2-(4-fluorophenyl)-2-(4-methoxyanilino)acetic acid
CID 60991336
methyl (2S)-2-[4-(4-methoxyphenyl)anilino]propanoate;hydrochloride
CID 67578447
2-(4-methoxyanilino)-3,5-dimethylhexanamide
CID 114200888

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(4-methoxyanilino)-2,4-dimethylpentanoic acid?
The IUPAC name of (2R,3R)-3-(4-methoxyanilino)-2,4-dimethylpentanoic acid (CID 11448103) is (2R,3R)-3-(4-methoxyanilino)-2,4-dimethylpentanoic acid.
What is the SMILES notation for (2R,3R)-3-(4-methoxyanilino)-2,4-dimethylpentanoic acid?
The canonical SMILES for (2R,3R)-3-(4-methoxyanilino)-2,4-dimethylpentanoic acid is COc1ccc(N[C@H](C(C)C)[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2R,3R)-3-(4-methoxyanilino)-2,4-dimethylpentanoic acid?
The InChIKey is XMPCKPNUWDVDLM-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(2)13(10(3)14(16)17)15-11-5-7-12(18-4)8-6-11/h5-10,13,15H,1-4H3,(H,16,17)/t10-,13-/m1/s1.
What are the key properties of (2R,3R)-3-(4-methoxyanilino)-2,4-dimethylpentanoic acid?
(2R,3R)-3-(4-methoxyanilino)-2,4-dimethylpentanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(4-methoxyanilino)-2,4-dimethylpentanoic acid is sourced from PubChem (CID 11448103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).