(2R)-2-hydroxy-4-phenylbutanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine

C21H29NO3 — CID 118989081

IUPAC(2R)-2-hydroxy-4-phenylbutanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine
SMILESCC(C)[C@H](CN)c1ccccc1.O=C(O)[C@H](O)CCc1ccccc1
InChIInChI=1S/C11H17N.C10H12O3/c1-9(2)11(8-12)10-6-4-3-5-7-10;11-9(10(12)13)7-6-8-4-2-1-3-5-8/h3-7,9,11H,8,12H2,1-2H3;1-5,9,11H,6-7H2,(H,12,13)/t11-;9-/m01/s1
InChIKeySTWWJQZJZVKVOV-FFJJHQGUSA-N
MW343.47 g/mol
LogP3.45
Rot. Bonds7

About (2R)-2-hydroxy-4-phenylbutanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine

(2R)-2-hydroxy-4-phenylbutanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine (PubChem CID 118989081) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is (2R)-2-hydroxy-4-phenylbutanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine.

Molecular Properties

Compound Name(2R)-2-hydroxy-4-phenylbutanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine
PubChem CID118989081
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name(2R)-2-hydroxy-4-phenylbutanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine
SMILESCC(C)[C@H](CN)c1ccccc1.O=C(O)[C@H](O)CCc1ccccc1
InChIInChI=1S/C11H17N.C10H12O3/c1-9(2)11(8-12)10-6-4-3-5-7-10;11-9(10(12)13)7-6-8-4-2-1-3-5-8/h3-7,9,11H,8,12H2,1-2H3;1-5,9,11H,6-7H2,(H,12,13)/t11-;9-/m01/s1
InChIKeySTWWJQZJZVKVOV-FFJJHQGUSA-N
XLogP3.45
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
2-methyl-4-phenylbutanoic acid
CID 66896591
1-amino-2-(3-chlorophenyl)-5-phenylpentan-3-ol
CID 65186430
2-methyl-1,4-diphenylbutan-1-one
CID 11413736
4-methyl-3-phenylpentanamide
CID 66616845
4-methyl-3-phenylpentanoic acid
CID 3249521
methyl (2S)-2-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]propanoate
CID 101200785
N,2-dihydroxy-4-phenylbutanamide
CID 11458241
(2R)-2-tert-butyl-3-(2-phenylethyl)butanedioic acid
CID 70166534
4-(4-methyl-1-phenylpentan-3-yl)pyridine
CID 19783307
(4S)-4-hydroxy-3-methylidene-6-phenylhexan-2-one
CID 100977771

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-4-phenylbutanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine?
The IUPAC name of (2R)-2-hydroxy-4-phenylbutanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine (CID 118989081) is (2R)-2-hydroxy-4-phenylbutanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine.
What is the SMILES notation for (2R)-2-hydroxy-4-phenylbutanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine?
The canonical SMILES for (2R)-2-hydroxy-4-phenylbutanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine is CC(C)[C@H](CN)c1ccccc1.O=C(O)[C@H](O)CCc1ccccc1.
What is the InChIKey of (2R)-2-hydroxy-4-phenylbutanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine?
The InChIKey is STWWJQZJZVKVOV-FFJJHQGUSA-N. The full InChI is InChI=1S/C11H17N.C10H12O3/c1-9(2)11(8-12)10-6-4-3-5-7-10;11-9(10(12)13)7-6-8-4-2-1-3-5-8/h3-7,9,11H,8,12H2,1-2H3;1-5,9,11H,6-7H2,(H,12,13)/t11-;9-/m01/s1.
What are the key properties of (2R)-2-hydroxy-4-phenylbutanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine?
(2R)-2-hydroxy-4-phenylbutanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine has a molecular weight of 343.47 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-4-phenylbutanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine is sourced from PubChem (CID 118989081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).