benzyl (2R)-2-amino-2-(4-aminobenzoyl)-4-methylpentanoate

C20H24N2O3 — CID 174587968

IUPACbenzyl (2R)-2-amino-2-(4-aminobenzoyl)-4-methylpentanoate
SMILESCC(C)C[C@](N)(C(=O)OCc1ccccc1)C(=O)c1ccc(N)cc1
InChIInChI=1S/C20H24N2O3/c1-14(2)12-20(22,18(23)16-8-10-17(21)11-9-16)19(24)25-13-15-6-4-3-5-7-15/h3-11,14H,12-13,21-22H2,1-2H3/t20-/m1/s1
InChIKeyHNVMDOPEBXBASA-HXUWFJFHSA-N
MW340.42 g/mol
LogP2.94
Rot. Bonds7

About benzyl (2R)-2-amino-2-(4-aminobenzoyl)-4-methylpentanoate

benzyl (2R)-2-amino-2-(4-aminobenzoyl)-4-methylpentanoate (PubChem CID 174587968) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is benzyl (2R)-2-amino-2-(4-aminobenzoyl)-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-amino-2-(4-aminobenzoyl)-4-methylpentanoate
PubChem CID174587968
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Namebenzyl (2R)-2-amino-2-(4-aminobenzoyl)-4-methylpentanoate
SMILESCC(C)C[C@](N)(C(=O)OCc1ccccc1)C(=O)c1ccc(N)cc1
InChIInChI=1S/C20H24N2O3/c1-14(2)12-20(22,18(23)16-8-10-17(21)11-9-16)19(24)25-13-15-6-4-3-5-7-15/h3-11,14H,12-13,21-22H2,1-2H3/t20-/m1/s1
InChIKeyHNVMDOPEBXBASA-HXUWFJFHSA-N
XLogP2.94
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-amino-2-benzoyl-5-(diaminomethylideneamino)pentanoate
CID 57149974
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
CID 135011617
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl (2S)-2-acetyloxy-2-amino-3-oxo-3-phenylpropanoate
CID 67379526
3-O-benzyl 1-O-(chloromethyl) 2-amino-2-(chloromethyl)propanedioate
CID 175380469
benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
CID 101128345
3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate
CID 151236321
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl 2,2-diethyl-3-hydroxybutanoate
CID 172821532

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-amino-2-(4-aminobenzoyl)-4-methylpentanoate?
The IUPAC name of benzyl (2R)-2-amino-2-(4-aminobenzoyl)-4-methylpentanoate (CID 174587968) is benzyl (2R)-2-amino-2-(4-aminobenzoyl)-4-methylpentanoate.
What is the SMILES notation for benzyl (2R)-2-amino-2-(4-aminobenzoyl)-4-methylpentanoate?
The canonical SMILES for benzyl (2R)-2-amino-2-(4-aminobenzoyl)-4-methylpentanoate is CC(C)C[C@](N)(C(=O)OCc1ccccc1)C(=O)c1ccc(N)cc1.
What is the InChIKey of benzyl (2R)-2-amino-2-(4-aminobenzoyl)-4-methylpentanoate?
The InChIKey is HNVMDOPEBXBASA-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-14(2)12-20(22,18(23)16-8-10-17(21)11-9-16)19(24)25-13-15-6-4-3-5-7-15/h3-11,14H,12-13,21-22H2,1-2H3/t20-/m1/s1.
What are the key properties of benzyl (2R)-2-amino-2-(4-aminobenzoyl)-4-methylpentanoate?
benzyl (2R)-2-amino-2-(4-aminobenzoyl)-4-methylpentanoate has a molecular weight of 340.42 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-amino-2-(4-aminobenzoyl)-4-methylpentanoate is sourced from PubChem (CID 174587968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).