(2S)-2-[(4-hydroxyphenyl)methyl]-2-(pentan-2-ylamino)butanoic acid

C16H25NO3 — CID 69495925

IUPAC(2S)-2-[(4-hydroxyphenyl)methyl]-2-(pentan-2-ylamino)butanoic acid
SMILESCCCC(C)N[C@@](CC)(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C16H25NO3/c1-4-6-12(3)17-16(5-2,15(19)20)11-13-7-9-14(18)10-8-13/h7-10,12,17-18H,4-6,11H2,1-3H3,(H,19,20)/t12?,16-/m0/s1
InChIKeyZKYKMZPSBQBFFU-INSVYWFGSA-N
MW279.38 g/mol
LogP2.95
Rot. Bonds8

About (2S)-2-[(4-hydroxyphenyl)methyl]-2-(pentan-2-ylamino)butanoic acid

(2S)-2-[(4-hydroxyphenyl)methyl]-2-(pentan-2-ylamino)butanoic acid (PubChem CID 69495925) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (2S)-2-[(4-hydroxyphenyl)methyl]-2-(pentan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-hydroxyphenyl)methyl]-2-(pentan-2-ylamino)butanoic acid
PubChem CID69495925
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(2S)-2-[(4-hydroxyphenyl)methyl]-2-(pentan-2-ylamino)butanoic acid
SMILESCCCC(C)N[C@@](CC)(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C16H25NO3/c1-4-6-12(3)17-16(5-2,15(19)20)11-13-7-9-14(18)10-8-13/h7-10,12,17-18H,4-6,11H2,1-3H3,(H,19,20)/t12?,16-/m0/s1
InChIKeyZKYKMZPSBQBFFU-INSVYWFGSA-N
XLogP2.95
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclohexylamino)-2-[(4-hydroxyphenyl)methyl]butanoic acid
CID 69495970
2-(furan-2-ylamino)-2-[(4-hydroxyphenyl)methyl]butanoic acid
CID 69496605
2-methyl-2-(pentan-2-ylamino)-3-phenylpropanoic acid
CID 114992820
(2S)-2-[(4-hydroxyphenyl)methyl]-2-(3-phenylpropanoylamino)butanoic acid
CID 68843476
2-ethyl-2-(heptan-2-ylamino)butanoic acid
CID 114996703
2-[(4-chlorophenyl)sulfonylamino]-2-[(4-hydroxyphenyl)methyl]butanoic acid
CID 68846027
2-amino-2-[(4-hydroxyphenyl)methyl]butanoic acid
CID 69408244
4-[3-(2-methylbutan-2-ylamino)butyl]phenol
CID 43824453
2-[4-(4-hydroxyphenyl)butan-2-ylamino]-2-methylpropanamide
CID 61212956
(2S)-2-[(3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl)sulfonylamino]-2-[(4-hydroxyphenyl)methyl]butanoic acid
CID 68842847
(2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid
CID 141089524
methyl 2-[4-(4-hydroxyphenyl)butan-2-ylamino]-2-methylpropanoate
CID 43726104

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-hydroxyphenyl)methyl]-2-(pentan-2-ylamino)butanoic acid?
The IUPAC name of (2S)-2-[(4-hydroxyphenyl)methyl]-2-(pentan-2-ylamino)butanoic acid (CID 69495925) is (2S)-2-[(4-hydroxyphenyl)methyl]-2-(pentan-2-ylamino)butanoic acid.
What is the SMILES notation for (2S)-2-[(4-hydroxyphenyl)methyl]-2-(pentan-2-ylamino)butanoic acid?
The canonical SMILES for (2S)-2-[(4-hydroxyphenyl)methyl]-2-(pentan-2-ylamino)butanoic acid is CCCC(C)N[C@@](CC)(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-hydroxyphenyl)methyl]-2-(pentan-2-ylamino)butanoic acid?
The InChIKey is ZKYKMZPSBQBFFU-INSVYWFGSA-N. The full InChI is InChI=1S/C16H25NO3/c1-4-6-12(3)17-16(5-2,15(19)20)11-13-7-9-14(18)10-8-13/h7-10,12,17-18H,4-6,11H2,1-3H3,(H,19,20)/t12?,16-/m0/s1.
What are the key properties of (2S)-2-[(4-hydroxyphenyl)methyl]-2-(pentan-2-ylamino)butanoic acid?
(2S)-2-[(4-hydroxyphenyl)methyl]-2-(pentan-2-ylamino)butanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-hydroxyphenyl)methyl]-2-(pentan-2-ylamino)butanoic acid is sourced from PubChem (CID 69495925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).