tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate

C13H18ClNO2 — CID 54165475

IUPACtert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-13(2,3)17-12(16)11(15)8-9-4-6-10(14)7-5-9/h4-7,11H,8,15H2,1-3H3/t11-/m0/s1
InChIKeyORIUKBBWEBMOBM-NSHDSACASA-N
MW255.75 g/mol
LogP2.55
Rot. Bonds3

About tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate

tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate (PubChem CID 54165475) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
PubChem CID54165475
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Nametert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-13(2,3)17-12(16)11(15)8-9-4-6-10(14)7-5-9/h4-7,11H,8,15H2,1-3H3/t11-/m0/s1
InChIKeyORIUKBBWEBMOBM-NSHDSACASA-N
XLogP2.55
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate
CID 83226012
tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 114012328
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452
tert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68770438
tert-butyl (2R)-2-amino-3-(2,5-dichlorophenyl)propanoate
CID 167733258
tert-butyl 2-amino-3-(4-prop-1-ynylphenyl)propanoate
CID 123140867
tert-butyl (2R)-2-amino-3-[4-(fluoromethoxy)phenyl]propanoate
CID 71164693
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate
CID 123981961
tert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate
CID 57170607

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate (CID 54165475) is tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate is CC(C)(C)OC(=O)[C@@H](N)Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate?
The InChIKey is ORIUKBBWEBMOBM-NSHDSACASA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-13(2,3)17-12(16)11(15)8-9-4-6-10(14)7-5-9/h4-7,11H,8,15H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate?
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate has a molecular weight of 255.75 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 54165475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).