(2R,4S)-4-hydroxy-4-phenyl-2-[[(1R)-1-phenylethyl]amino]butanoic acid

C18H21NO3 — CID 101046827

IUPAC(2R,4S)-4-hydroxy-4-phenyl-2-[[(1R)-1-phenylethyl]amino]butanoic acid
SMILESC[C@@H](N[C@H](C[C@H](O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H21NO3/c1-13(14-8-4-2-5-9-14)19-16(18(21)22)12-17(20)15-10-6-3-7-11-15/h2-11,13,16-17,19-20H,12H2,1H3,(H,21,22)/t13-,16-,17+/m1/s1
InChIKeyRMFUJBXVGRPFSV-XYPHTWIQSA-N
MW299.37 g/mol
LogP2.91
Rot. Bonds7

About (2R,4S)-4-hydroxy-4-phenyl-2-[[(1R)-1-phenylethyl]amino]butanoic acid

(2R,4S)-4-hydroxy-4-phenyl-2-[[(1R)-1-phenylethyl]amino]butanoic acid (PubChem CID 101046827) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2R,4S)-4-hydroxy-4-phenyl-2-[[(1R)-1-phenylethyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R,4S)-4-hydroxy-4-phenyl-2-[[(1R)-1-phenylethyl]amino]butanoic acid
PubChem CID101046827
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(2R,4S)-4-hydroxy-4-phenyl-2-[[(1R)-1-phenylethyl]amino]butanoic acid
SMILESC[C@@H](N[C@H](C[C@H](O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H21NO3/c1-13(14-8-4-2-5-9-14)19-16(18(21)22)12-17(20)15-10-6-3-7-11-15/h2-11,13,16-17,19-20H,12H2,1H3,(H,21,22)/t13-,16-,17+/m1/s1
InChIKeyRMFUJBXVGRPFSV-XYPHTWIQSA-N
XLogP2.91
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-hydroxy-4-phenyl-2-[[(1R)-1-phenylethyl]amino]butanoic acid?
The IUPAC name of (2R,4S)-4-hydroxy-4-phenyl-2-[[(1R)-1-phenylethyl]amino]butanoic acid (CID 101046827) is (2R,4S)-4-hydroxy-4-phenyl-2-[[(1R)-1-phenylethyl]amino]butanoic acid.
What is the SMILES notation for (2R,4S)-4-hydroxy-4-phenyl-2-[[(1R)-1-phenylethyl]amino]butanoic acid?
The canonical SMILES for (2R,4S)-4-hydroxy-4-phenyl-2-[[(1R)-1-phenylethyl]amino]butanoic acid is C[C@@H](N[C@H](C[C@H](O)c1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of (2R,4S)-4-hydroxy-4-phenyl-2-[[(1R)-1-phenylethyl]amino]butanoic acid?
The InChIKey is RMFUJBXVGRPFSV-XYPHTWIQSA-N. The full InChI is InChI=1S/C18H21NO3/c1-13(14-8-4-2-5-9-14)19-16(18(21)22)12-17(20)15-10-6-3-7-11-15/h2-11,13,16-17,19-20H,12H2,1H3,(H,21,22)/t13-,16-,17+/m1/s1.
What are the key properties of (2R,4S)-4-hydroxy-4-phenyl-2-[[(1R)-1-phenylethyl]amino]butanoic acid?
(2R,4S)-4-hydroxy-4-phenyl-2-[[(1R)-1-phenylethyl]amino]butanoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-hydroxy-4-phenyl-2-[[(1R)-1-phenylethyl]amino]butanoic acid is sourced from PubChem (CID 101046827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).