tert-butyl (3S)-3-(hydroxyamino)-2-oxo-4-phenylbutanoate

C14H19NO4 — CID 118428762

IUPACtert-butyl (3S)-3-(hydroxyamino)-2-oxo-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)C(=O)[C@H](Cc1ccccc1)NO
InChIInChI=1S/C14H19NO4/c1-14(2,3)19-13(17)12(16)11(15-18)9-10-7-5-4-6-8-10/h4-8,11,15,18H,9H2,1-3H3/t11-/m0/s1
InChIKeyKMWAAGCMTMQMKM-NSHDSACASA-N
MW265.31 g/mol
LogP1.49
Rot. Bonds5

About tert-butyl (3S)-3-(hydroxyamino)-2-oxo-4-phenylbutanoate

tert-butyl (3S)-3-(hydroxyamino)-2-oxo-4-phenylbutanoate (PubChem CID 118428762) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is tert-butyl (3S)-3-(hydroxyamino)-2-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(hydroxyamino)-2-oxo-4-phenylbutanoate
PubChem CID118428762
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Nametert-butyl (3S)-3-(hydroxyamino)-2-oxo-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)C(=O)[C@H](Cc1ccccc1)NO
InChIInChI=1S/C14H19NO4/c1-14(2,3)19-13(17)12(16)11(15-18)9-10-7-5-4-6-8-10/h4-8,11,15,18H,9H2,1-3H3/t11-/m0/s1
InChIKeyKMWAAGCMTMQMKM-NSHDSACASA-N
XLogP1.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutanoate
CID 175707913
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoate
CID 10063801
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
(3S)-3-(hydroxyamino)-4-phenylbutan-2-one
CID 121371812
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoic acid
CID 18786657
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl (3S)-4-hydroxy-3-(hydroxyamino)-2-oxobutanoate
CID 88982899
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
CID 101486195
CID 101486195

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(hydroxyamino)-2-oxo-4-phenylbutanoate?
The IUPAC name of tert-butyl (3S)-3-(hydroxyamino)-2-oxo-4-phenylbutanoate (CID 118428762) is tert-butyl (3S)-3-(hydroxyamino)-2-oxo-4-phenylbutanoate.
What is the SMILES notation for tert-butyl (3S)-3-(hydroxyamino)-2-oxo-4-phenylbutanoate?
The canonical SMILES for tert-butyl (3S)-3-(hydroxyamino)-2-oxo-4-phenylbutanoate is CC(C)(C)OC(=O)C(=O)[C@H](Cc1ccccc1)NO.
What is the InChIKey of tert-butyl (3S)-3-(hydroxyamino)-2-oxo-4-phenylbutanoate?
The InChIKey is KMWAAGCMTMQMKM-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2,3)19-13(17)12(16)11(15-18)9-10-7-5-4-6-8-10/h4-8,11,15,18H,9H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(hydroxyamino)-2-oxo-4-phenylbutanoate?
tert-butyl (3S)-3-(hydroxyamino)-2-oxo-4-phenylbutanoate has a molecular weight of 265.31 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(hydroxyamino)-2-oxo-4-phenylbutanoate is sourced from PubChem (CID 118428762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).