(2R)-2-amino-2-anilino-4-tert-butylpentanedioic acid

C15H22N2O4 — CID 70046941

IUPAC(2R)-2-amino-2-anilino-4-tert-butylpentanedioic acid
SMILESCC(C)(C)C(C[C@@](N)(Nc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-14(2,3)11(12(18)19)9-15(16,13(20)21)17-10-7-5-4-6-8-10/h4-8,11,17H,9,16H2,1-3H3,(H,18,19)(H,20,21)/t11?,15-/m1/s1
InChIKeyIVMAVQZHEBLWJI-JOPIAHFSSA-N
MW294.35 g/mol
LogP1.98
Rot. Bonds6

About (2R)-2-amino-2-anilino-4-tert-butylpentanedioic acid

(2R)-2-amino-2-anilino-4-tert-butylpentanedioic acid (PubChem CID 70046941) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2R)-2-amino-2-anilino-4-tert-butylpentanedioic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-anilino-4-tert-butylpentanedioic acid
PubChem CID70046941
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2R)-2-amino-2-anilino-4-tert-butylpentanedioic acid
SMILESCC(C)(C)C(C[C@@](N)(Nc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-14(2,3)11(12(18)19)9-15(16,13(20)21)17-10-7-5-4-6-8-10/h4-8,11,17H,9,16H2,1-3H3,(H,18,19)(H,20,21)/t11?,15-/m1/s1
InChIKeyIVMAVQZHEBLWJI-JOPIAHFSSA-N
XLogP1.98
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-4-hydroxy-4-phenylpentanoic acid
CID 83139569
2-amino-2-anilinopentanedioic acid
CID 19022725
2-[(2-fluorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83137365
2-anilino-2-hydroxypropanoic acid
CID 159388558
2,3-dimethyl-3-N-phenylbutane-2,3-diamine
CID 141069242
2-anilino-2-methylpentanoic acid
CID 60992039
2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83138130
2-[(2,3-difluorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83135397
2-anilino-3,3,3-trifluoro-2-methylpropanoic acid
CID 106523306
3-amino-2-(anilinomethyl)butanoic acid
CID 22626953
2-tert-butyl-4,4,4-trifluorobutanoic acid
CID 83136000
(2R)-2-amino-2-anilino-5-oxo-5-phenylmethoxypentanoic acid;2,2,2-trifluoroacetic acid
CID 70045446

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-anilino-4-tert-butylpentanedioic acid?
The IUPAC name of (2R)-2-amino-2-anilino-4-tert-butylpentanedioic acid (CID 70046941) is (2R)-2-amino-2-anilino-4-tert-butylpentanedioic acid.
What is the SMILES notation for (2R)-2-amino-2-anilino-4-tert-butylpentanedioic acid?
The canonical SMILES for (2R)-2-amino-2-anilino-4-tert-butylpentanedioic acid is CC(C)(C)C(C[C@@](N)(Nc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-amino-2-anilino-4-tert-butylpentanedioic acid?
The InChIKey is IVMAVQZHEBLWJI-JOPIAHFSSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-14(2,3)11(12(18)19)9-15(16,13(20)21)17-10-7-5-4-6-8-10/h4-8,11,17H,9,16H2,1-3H3,(H,18,19)(H,20,21)/t11?,15-/m1/s1.
What are the key properties of (2R)-2-amino-2-anilino-4-tert-butylpentanedioic acid?
(2R)-2-amino-2-anilino-4-tert-butylpentanedioic acid has a molecular weight of 294.35 g/mol, XLogP of 1.98, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-anilino-4-tert-butylpentanedioic acid is sourced from PubChem (CID 70046941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).