tert-butyl 2-[[(2S)-2-amino-3-phenylpropanoyl]-hydroxyamino]-3-methylbutanoate

C18H28N2O4 — CID 118536573

IUPACtert-butyl 2-[[(2S)-2-amino-3-phenylpropanoyl]-hydroxyamino]-3-methylbutanoate
SMILESCC(C)C(C(=O)OC(C)(C)C)N(O)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C18H28N2O4/c1-12(2)15(17(22)24-18(3,4)5)20(23)16(21)14(19)11-13-9-7-6-8-10-13/h6-10,12,14-15,23H,11,19H2,1-5H3/t14-,15?/m0/s1
InChIKeyAHSQZQHMEMIRIS-MLCCFXAWSA-N
MW336.43 g/mol
LogP2.14
Rot. Bonds6

About tert-butyl 2-[[(2S)-2-amino-3-phenylpropanoyl]-hydroxyamino]-3-methylbutanoate

tert-butyl 2-[[(2S)-2-amino-3-phenylpropanoyl]-hydroxyamino]-3-methylbutanoate (PubChem CID 118536573) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-2-amino-3-phenylpropanoyl]-hydroxyamino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-2-amino-3-phenylpropanoyl]-hydroxyamino]-3-methylbutanoate
PubChem CID118536573
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nametert-butyl 2-[[(2S)-2-amino-3-phenylpropanoyl]-hydroxyamino]-3-methylbutanoate
SMILESCC(C)C(C(=O)OC(C)(C)C)N(O)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C18H28N2O4/c1-12(2)15(17(22)24-18(3,4)5)20(23)16(21)14(19)11-13-9-7-6-8-10-13/h6-10,12,14-15,23H,11,19H2,1-5H3/t14-,15?/m0/s1
InChIKeyAHSQZQHMEMIRIS-MLCCFXAWSA-N
XLogP2.14
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-amino-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 135391413
tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate
CID 154179314
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[[(2S,3S,4R,5S)-5-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22881820
tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[[(2R,3S,4R,5R)-5-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57187209
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoic acid
CID 86751008
(2R)-2-amino-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-phenylpropanamide
CID 78985588
tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 22881819
acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
CID 162225778
tert-butyl N-[(2S)-1-[[(4S,7S)-7-amino-5,6-dihydroxy-2,9-dimethyldecan-4-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 57198681
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-2-amino-3-phenylpropanoyl]-hydroxyamino]-3-methylbutanoate?
The IUPAC name of tert-butyl 2-[[(2S)-2-amino-3-phenylpropanoyl]-hydroxyamino]-3-methylbutanoate (CID 118536573) is tert-butyl 2-[[(2S)-2-amino-3-phenylpropanoyl]-hydroxyamino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl 2-[[(2S)-2-amino-3-phenylpropanoyl]-hydroxyamino]-3-methylbutanoate?
The canonical SMILES for tert-butyl 2-[[(2S)-2-amino-3-phenylpropanoyl]-hydroxyamino]-3-methylbutanoate is CC(C)C(C(=O)OC(C)(C)C)N(O)C(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of tert-butyl 2-[[(2S)-2-amino-3-phenylpropanoyl]-hydroxyamino]-3-methylbutanoate?
The InChIKey is AHSQZQHMEMIRIS-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-12(2)15(17(22)24-18(3,4)5)20(23)16(21)14(19)11-13-9-7-6-8-10-13/h6-10,12,14-15,23H,11,19H2,1-5H3/t14-,15?/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-2-amino-3-phenylpropanoyl]-hydroxyamino]-3-methylbutanoate?
tert-butyl 2-[[(2S)-2-amino-3-phenylpropanoyl]-hydroxyamino]-3-methylbutanoate has a molecular weight of 336.43 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-2-amino-3-phenylpropanoyl]-hydroxyamino]-3-methylbutanoate is sourced from PubChem (CID 118536573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).