tert-butyl (2S)-2-amino-2-[(4-aminophenyl)methyl]-3-(hydroxyamino)-3-oxopropanoate

C14H21N3O4 — CID 172718011

IUPACtert-butyl (2S)-2-amino-2-[(4-aminophenyl)methyl]-3-(hydroxyamino)-3-oxopropanoate
SMILESCC(C)(C)OC(=O)[C@](N)(Cc1ccc(N)cc1)C(=O)NO
InChIInChI=1S/C14H21N3O4/c1-13(2,3)21-12(19)14(16,11(18)17-20)8-9-4-6-10(15)7-5-9/h4-7,20H,8,15-16H2,1-3H3,(H,17,18)/t14-/m0/s1
InChIKeyGCXBKJQSCYKGCF-AWEZNQCLSA-N
MW295.34 g/mol
LogP0.36
Rot. Bonds4

About tert-butyl (2S)-2-amino-2-[(4-aminophenyl)methyl]-3-(hydroxyamino)-3-oxopropanoate

tert-butyl (2S)-2-amino-2-[(4-aminophenyl)methyl]-3-(hydroxyamino)-3-oxopropanoate (PubChem CID 172718011) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-2-[(4-aminophenyl)methyl]-3-(hydroxyamino)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-2-[(4-aminophenyl)methyl]-3-(hydroxyamino)-3-oxopropanoate
PubChem CID172718011
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Nametert-butyl (2S)-2-amino-2-[(4-aminophenyl)methyl]-3-(hydroxyamino)-3-oxopropanoate
SMILESCC(C)(C)OC(=O)[C@](N)(Cc1ccc(N)cc1)C(=O)NO
InChIInChI=1S/C14H21N3O4/c1-13(2,3)21-12(19)14(16,11(18)17-20)8-9-4-6-10(15)7-5-9/h4-7,20H,8,15-16H2,1-3H3,(H,17,18)/t14-/m0/s1
InChIKeyGCXBKJQSCYKGCF-AWEZNQCLSA-N
XLogP0.36
TPSA127.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.36
H-Bond Donors ≤ 54
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'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate
CID 175471654
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741
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
2-amino-2-[(4-azidophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 150375671
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate
CID 15433370
tert-butyl (2S)-2-amino-2-benzyl-3-oxo-3-[(2-oxo-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate
CID 154218703
(2S)-2-[[(2S)-2-amino-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-6-bromo-5-oxohexanoic acid
CID 87471124
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
2-amino-2-[(3,5-difluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 69297752
tert-butyl carbamate;4-propylaniline
CID 174513475

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-2-[(4-aminophenyl)methyl]-3-(hydroxyamino)-3-oxopropanoate?
The IUPAC name of tert-butyl (2S)-2-amino-2-[(4-aminophenyl)methyl]-3-(hydroxyamino)-3-oxopropanoate (CID 172718011) is tert-butyl (2S)-2-amino-2-[(4-aminophenyl)methyl]-3-(hydroxyamino)-3-oxopropanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-2-[(4-aminophenyl)methyl]-3-(hydroxyamino)-3-oxopropanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-2-[(4-aminophenyl)methyl]-3-(hydroxyamino)-3-oxopropanoate is CC(C)(C)OC(=O)[C@](N)(Cc1ccc(N)cc1)C(=O)NO.
What is the InChIKey of tert-butyl (2S)-2-amino-2-[(4-aminophenyl)methyl]-3-(hydroxyamino)-3-oxopropanoate?
The InChIKey is GCXBKJQSCYKGCF-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-13(2,3)21-12(19)14(16,11(18)17-20)8-9-4-6-10(15)7-5-9/h4-7,20H,8,15-16H2,1-3H3,(H,17,18)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-2-[(4-aminophenyl)methyl]-3-(hydroxyamino)-3-oxopropanoate?
tert-butyl (2S)-2-amino-2-[(4-aminophenyl)methyl]-3-(hydroxyamino)-3-oxopropanoate has a molecular weight of 295.34 g/mol, XLogP of 0.36, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-2-[(4-aminophenyl)methyl]-3-(hydroxyamino)-3-oxopropanoate is sourced from PubChem (CID 172718011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).