(2S,3R,4S)-4-methyl-3-[[(1R)-1-phenylethyl]amino]-2-phenylmethoxyhexanoic acid

C22H29NO3 — CID 11845355

IUPAC(2S,3R,4S)-4-methyl-3-[[(1R)-1-phenylethyl]amino]-2-phenylmethoxyhexanoic acid
SMILESCC[C@H](C)[C@@H](N[C@H](C)c1ccccc1)[C@H](OCc1ccccc1)C(=O)O
InChIInChI=1S/C22H29NO3/c1-4-16(2)20(23-17(3)19-13-9-6-10-14-19)21(22(24)25)26-15-18-11-7-5-8-12-18/h5-14,16-17,20-21,23H,4,15H2,1-3H3,(H,24,25)/t16-,17+,20+,21-/m0/s1
InChIKeyCKCPENIHBCFYCE-NLEAXPPASA-N
MW355.48 g/mol
LogP4.42
Rot. Bonds10

About (2S,3R,4S)-4-methyl-3-[[(1R)-1-phenylethyl]amino]-2-phenylmethoxyhexanoic acid

(2S,3R,4S)-4-methyl-3-[[(1R)-1-phenylethyl]amino]-2-phenylmethoxyhexanoic acid (PubChem CID 11845355) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (2S,3R,4S)-4-methyl-3-[[(1R)-1-phenylethyl]amino]-2-phenylmethoxyhexanoic acid.

Molecular Properties

Compound Name(2S,3R,4S)-4-methyl-3-[[(1R)-1-phenylethyl]amino]-2-phenylmethoxyhexanoic acid
PubChem CID11845355
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name(2S,3R,4S)-4-methyl-3-[[(1R)-1-phenylethyl]amino]-2-phenylmethoxyhexanoic acid
SMILESCC[C@H](C)[C@@H](N[C@H](C)c1ccccc1)[C@H](OCc1ccccc1)C(=O)O
InChIInChI=1S/C22H29NO3/c1-4-16(2)20(23-17(3)19-13-9-6-10-14-19)21(22(24)25)26-15-18-11-7-5-8-12-18/h5-14,16-17,20-21,23H,4,15H2,1-3H3,(H,24,25)/t16-,17+,20+,21-/m0/s1
InChIKeyCKCPENIHBCFYCE-NLEAXPPASA-N
XLogP4.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-Oxo-2-(1-phenylethylamino)ethyl] 2-hydroxy-2,2-diphenylacetate
CID 16285319
3-Benzyloxycarbonylamino-2-hydroxy-4-phenyl-butyric acid
CID 10958449
Acetic acid cyclohexylcarbamoyl-phenyl-methyl ester
CID 646446
N-Cbz-(2R,3R)-3-amino-2-hydroxy-4-phenylbutyric acid
CID 11131299
(2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoic acid
CID 58810779
(Benzylcarbamoyl)(phenyl)methyl 3-cyclopentylpropanoate
CID 118256606
alpha-(Acetyloxy)-N-(phenylmethyl)benzeneacetamide
CID 5158023
2-(2-Benzamidoethoxy)-2-phenylpropanoic acid
CID 44283465
3-Amino-2-hydroxy-4-phenyl-butyric acid benzyl ester
CID 44309803
(2R,3S)-3-phenyl-2-phenylmethoxy-3-(propan-2-ylamino)propan-1-ol
CID 44583422
(2R,3S)-3-(4-methylphenyl)-3-(2-methylpropylamino)-2-phenylmethoxypropan-1-ol
CID 44583423
(2R,3S)-3-[[(2S)-2-methoxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
CID 171343608

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-methyl-3-[[(1R)-1-phenylethyl]amino]-2-phenylmethoxyhexanoic acid?
The IUPAC name of (2S,3R,4S)-4-methyl-3-[[(1R)-1-phenylethyl]amino]-2-phenylmethoxyhexanoic acid (CID 11845355) is (2S,3R,4S)-4-methyl-3-[[(1R)-1-phenylethyl]amino]-2-phenylmethoxyhexanoic acid.
What is the SMILES notation for (2S,3R,4S)-4-methyl-3-[[(1R)-1-phenylethyl]amino]-2-phenylmethoxyhexanoic acid?
The canonical SMILES for (2S,3R,4S)-4-methyl-3-[[(1R)-1-phenylethyl]amino]-2-phenylmethoxyhexanoic acid is CC[C@H](C)[C@@H](N[C@H](C)c1ccccc1)[C@H](OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3R,4S)-4-methyl-3-[[(1R)-1-phenylethyl]amino]-2-phenylmethoxyhexanoic acid?
The InChIKey is CKCPENIHBCFYCE-NLEAXPPASA-N. The full InChI is InChI=1S/C22H29NO3/c1-4-16(2)20(23-17(3)19-13-9-6-10-14-19)21(22(24)25)26-15-18-11-7-5-8-12-18/h5-14,16-17,20-21,23H,4,15H2,1-3H3,(H,24,25)/t16-,17+,20+,21-/m0/s1.
What are the key properties of (2S,3R,4S)-4-methyl-3-[[(1R)-1-phenylethyl]amino]-2-phenylmethoxyhexanoic acid?
(2S,3R,4S)-4-methyl-3-[[(1R)-1-phenylethyl]amino]-2-phenylmethoxyhexanoic acid has a molecular weight of 355.48 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-methyl-3-[[(1R)-1-phenylethyl]amino]-2-phenylmethoxyhexanoic acid is sourced from PubChem (CID 11845355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).