3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate

C15H22N2O4 — CID 175471654

IUPAC3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate
SMILESCOC(=O)[C@@](N)(Cc1ccc(N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O4/c1-14(2,3)21-13(19)15(17,12(18)20-4)9-10-5-7-11(16)8-6-10/h5-8H,9,16-17H2,1-4H3/t15-/m0/s1
InChIKeyQYNSLULOVHUYIL-HNNXBMFYSA-N
MW294.35 g/mol
LogP1.02
Rot. Bonds4

About 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate

3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate (PubChem CID 175471654) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate
PubChem CID175471654
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate
SMILESCOC(=O)[C@@](N)(Cc1ccc(N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O4/c1-14(2,3)21-13(19)15(17,12(18)20-4)9-10-5-7-11(16)8-6-10/h5-8H,9,16-17H2,1-4H3/t15-/m0/s1
InChIKeyQYNSLULOVHUYIL-HNNXBMFYSA-N
XLogP1.02
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-amino-2-[(4-aminophenyl)methyl]-3-(hydroxyamino)-3-oxopropanoate
CID 172718011
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate
CID 86644353
tert-butyl N-[1-(4-aminophenyl)-2-methylpropan-2-yl]carbamate
CID 11369088
2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid
CID 70416180
tert-butyl (2S)-2-amino-3-(4-tert-butylphenyl)-2-methylpropanoate
CID 101249445
methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate
CID 134588871
3-O-tert-butyl 1-O-methyl 2-amino-2-(2-methylpropyl)propanedioate
CID 142841026
2-amino-2-[(4-azidophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 150375671
methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate;hydrochloride
CID 56972079
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate
CID 15433370

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate (CID 175471654) is 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate is COC(=O)[C@@](N)(Cc1ccc(N)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate?
The InChIKey is QYNSLULOVHUYIL-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-14(2,3)21-13(19)15(17,12(18)20-4)9-10-5-7-11(16)8-6-10/h5-8H,9,16-17H2,1-4H3/t15-/m0/s1.
What are the key properties of 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate?
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate has a molecular weight of 294.35 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate is sourced from PubChem (CID 175471654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).