acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate

C16H25NO5 — CID 162225778

IUPACacetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
SMILESCC(=O)O.CC(C)(C)OC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C14H21NO3.C2H4O2/c1-14(2,3)18-13(17)12(16)11(15)9-10-7-5-4-6-8-10;1-2(3)4/h4-8,11-12,16H,9,15H2,1-3H3;1H3,(H,3,4)/t11-,12-;/m0./s1
InChIKeyZUSXGUZYRDFIBZ-FXMYHANSSA-N
MW311.38 g/mol
LogP1.35
Rot. Bonds4

About acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate

acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate (PubChem CID 162225778) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate.

Molecular Properties

Compound Nameacetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
PubChem CID162225778
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Nameacetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
SMILESCC(=O)O.CC(C)(C)OC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C14H21NO3.C2H4O2/c1-14(2,3)18-13(17)12(16)11(15)9-10-7-5-4-6-8-10;1-2(3)4/h4-8,11-12,16H,9,15H2,1-3H3;1H3,(H,3,4)/t11-,12-;/m0./s1
InChIKeyZUSXGUZYRDFIBZ-FXMYHANSSA-N
XLogP1.35
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
(3R,4S)-4-amino-3-hydroxy-5-phenylpentan-2-one
CID 59897360
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
tert-butyl (2S)-3-amino-2-hydroxy-4-phenylmethoxybutanoate
CID 71433233
(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 71433228
benzyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 13210432
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate
CID 21222318
ditert-butyl 2-(2-benzyl-3-oxopropyl)propanedioate
CID 56929485
(2S,3S)-3-amino-2-hydroxy-4-phenylbutanamide
CID 57194593
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate?
The IUPAC name of acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate (CID 162225778) is acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate.
What is the SMILES notation for acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate?
The canonical SMILES for acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate is CC(=O)O.CC(C)(C)OC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate?
The InChIKey is ZUSXGUZYRDFIBZ-FXMYHANSSA-N. The full InChI is InChI=1S/C14H21NO3.C2H4O2/c1-14(2,3)18-13(17)12(16)11(15)9-10-7-5-4-6-8-10;1-2(3)4/h4-8,11-12,16H,9,15H2,1-3H3;1H3,(H,3,4)/t11-,12-;/m0./s1.
What are the key properties of acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate?
acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate has a molecular weight of 311.38 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate is sourced from PubChem (CID 162225778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).