2-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-methylbutanoic acid

C16H25NO3 — CID 82312223

IUPAC2-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(C(C)C)C(O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H25NO3/c1-10(2)13(17-14(11(3)4)16(19)20)15(18)12-8-6-5-7-9-12/h5-11,13-15,17-18H,1-4H3,(H,19,20)
InChIKeyJFLMLDWOHHSNTI-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.44
Rot. Bonds7

About 2-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-methylbutanoic acid

2-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-methylbutanoic acid (PubChem CID 82312223) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-methylbutanoic acid
PubChem CID82312223
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(C(C)C)C(O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H25NO3/c1-10(2)13(17-14(11(3)4)16(19)20)15(18)12-8-6-5-7-9-12/h5-11,13-15,17-18H,1-4H3,(H,19,20)
InChIKeyJFLMLDWOHHSNTI-UHFFFAOYSA-N
XLogP2.44
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-phenyl-2-(1-phenylethylamino)butan-1-ol
CID 82312219
(2S)-3-methyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
CID 11579962
tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
CID 102037533
4-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]butanoic acid
CID 82312226
2-[[1-(4-fluorophenyl)-1-hydroxy-3-methylbutan-2-yl]amino]butanoic acid
CID 82313228
(2S)-2-anilino-3-methylbutanoic acid;hydrochloride
CID 70534488
(2S)-N-tert-butyl-3-methyl-2-[[(1R)-1-phenylethyl]amino]butanamide
CID 101070351
(2R)-2-(benzhydrylamino)-3-methylbutanamide
CID 54455149
(2S)-1-phenyl-2-(propan-2-ylamino)propan-1-ol
CID 70464274
3-methyl-2-[[(1R)-1-pyridin-2-ylethyl]amino]butanoic acid
CID 103258388
2-hydrazinyl-3-phenylbutanoic acid
CID 55280832
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-methylbutanoic acid (CID 82312223) is 2-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-methylbutanoic acid is CC(C)C(NC(C(C)C)C(O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-methylbutanoic acid?
The InChIKey is JFLMLDWOHHSNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-10(2)13(17-14(11(3)4)16(19)20)15(18)12-8-6-5-7-9-12/h5-11,13-15,17-18H,1-4H3,(H,19,20).
What are the key properties of 2-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-methylbutanoic acid?
2-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-methylbutanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 82312223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).