3-methylpentan-3-yl (2S)-2-amino-4-phenylbutanoate

C16H25NO2 — CID 67623648

IUPAC3-methylpentan-3-yl (2S)-2-amino-4-phenylbutanoate
SMILESCCC(C)(CC)OC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C16H25NO2/c1-4-16(3,5-2)19-15(18)14(17)12-11-13-9-7-6-8-10-13/h6-10,14H,4-5,11-12,17H2,1-3H3/t14-/m0/s1
InChIKeyBHEFBACQGMHFNT-AWEZNQCLSA-N
MW263.38 g/mol
LogP3.07
Rot. Bonds7

About 3-methylpentan-3-yl (2S)-2-amino-4-phenylbutanoate

3-methylpentan-3-yl (2S)-2-amino-4-phenylbutanoate (PubChem CID 67623648) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-methylpentan-3-yl (2S)-2-amino-4-phenylbutanoate.

Molecular Properties

Compound Name3-methylpentan-3-yl (2S)-2-amino-4-phenylbutanoate
PubChem CID67623648
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name3-methylpentan-3-yl (2S)-2-amino-4-phenylbutanoate
SMILESCCC(C)(CC)OC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C16H25NO2/c1-4-16(3,5-2)19-15(18)14(17)12-11-13-9-7-6-8-10-13/h6-10,14H,4-5,11-12,17H2,1-3H3/t14-/m0/s1
InChIKeyBHEFBACQGMHFNT-AWEZNQCLSA-N
XLogP3.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylbutan-2-yl (2S)-2-amino-4-phenylbutanoate;hydrochloride
CID 162311017
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372
3-amino-5-phenylpentan-2-one;propane
CID 143988472
tert-butyl 2-amino-4-(4-aminophenyl)butanoate
CID 129319921
octyl 2-amino-4-phenylbutanoate
CID 3071082
heptyl (2S)-2-amino-4-phenylbutanoate
CID 104983534
(2S)-2-amino-N-(3-hydroxy-2-methylbutan-2-yl)-4-phenylbutanamide
CID 104984859
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799
2-amino-4-phenyl-N-propan-2-ylbutanamide
CID 114924577
3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid
CID 104984129
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 56923716

Frequently Asked Questions

What is the IUPAC name of 3-methylpentan-3-yl (2S)-2-amino-4-phenylbutanoate?
The IUPAC name of 3-methylpentan-3-yl (2S)-2-amino-4-phenylbutanoate (CID 67623648) is 3-methylpentan-3-yl (2S)-2-amino-4-phenylbutanoate.
What is the SMILES notation for 3-methylpentan-3-yl (2S)-2-amino-4-phenylbutanoate?
The canonical SMILES for 3-methylpentan-3-yl (2S)-2-amino-4-phenylbutanoate is CCC(C)(CC)OC(=O)[C@@H](N)CCc1ccccc1.
What is the InChIKey of 3-methylpentan-3-yl (2S)-2-amino-4-phenylbutanoate?
The InChIKey is BHEFBACQGMHFNT-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-16(3,5-2)19-15(18)14(17)12-11-13-9-7-6-8-10-13/h6-10,14H,4-5,11-12,17H2,1-3H3/t14-/m0/s1.
What are the key properties of 3-methylpentan-3-yl (2S)-2-amino-4-phenylbutanoate?
3-methylpentan-3-yl (2S)-2-amino-4-phenylbutanoate has a molecular weight of 263.38 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentan-3-yl (2S)-2-amino-4-phenylbutanoate is sourced from PubChem (CID 67623648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).