(2S)-2-amino-N-[1-(2-hydroxy-3-phenylmethoxyphenyl)pentan-3-yl]-4-phenylbutanamide

C28H34N2O3 — CID 57111343

IUPAC(2S)-2-amino-N-[1-(2-hydroxy-3-phenylmethoxyphenyl)pentan-3-yl]-4-phenylbutanamide
SMILESCCC(CCc1cccc(OCc2ccccc2)c1O)NC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C28H34N2O3/c1-2-24(30-28(32)25(29)19-16-21-10-5-3-6-11-21)18-17-23-14-9-15-26(27(23)31)33-20-22-12-7-4-8-13-22/h3-15,24-25,31H,2,16-20,29H2,1H3,(H,30,32)/t24?,25-/m0/s1
InChIKeyURBMUNSRHFNCRE-BBMPLOMVSA-N
MW446.59 g/mol
LogP4.76
Rot. Bonds12

About (2S)-2-amino-N-[1-(2-hydroxy-3-phenylmethoxyphenyl)pentan-3-yl]-4-phenylbutanamide

(2S)-2-amino-N-[1-(2-hydroxy-3-phenylmethoxyphenyl)pentan-3-yl]-4-phenylbutanamide (PubChem CID 57111343) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(2-hydroxy-3-phenylmethoxyphenyl)pentan-3-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(2-hydroxy-3-phenylmethoxyphenyl)pentan-3-yl]-4-phenylbutanamide
PubChem CID57111343
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name(2S)-2-amino-N-[1-(2-hydroxy-3-phenylmethoxyphenyl)pentan-3-yl]-4-phenylbutanamide
SMILESCCC(CCc1cccc(OCc2ccccc2)c1O)NC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C28H34N2O3/c1-2-24(30-28(32)25(29)19-16-21-10-5-3-6-11-21)18-17-23-14-9-15-26(27(23)31)33-20-22-12-7-4-8-13-22/h3-15,24-25,31H,2,16-20,29H2,1H3,(H,30,32)/t24?,25-/m0/s1
InChIKeyURBMUNSRHFNCRE-BBMPLOMVSA-N
XLogP4.76
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-hydroxy-3-phenylmethoxyphenyl)pentan-3-yl]-3-(3-methoxyphenyl)urea
CID 57139589
2-amino-4-phenyl-N-propan-2-ylbutanamide
CID 114924577
3-[(2-amino-4-phenylbutanoyl)amino]hexanoic acid
CID 114929257
2-amino-N-(3-ethylpentan-2-yl)-4-phenylbutanamide
CID 114928414
3-[[(2S)-2-amino-4-phenylbutanoyl]amino]hexanoic acid
CID 104984718
3-(2-hydroxy-3-phenylmethoxyphenyl)-2-methylpropanoic acid
CID 117461801
2-(aminomethyl)-6-phenylmethoxyphenol
CID 117330545
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248
2-amino-4-phenyl-N-phenylmethoxybutanamide
CID 76637297
(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanoic acid
CID 107565009
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid
CID 104984129

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(2-hydroxy-3-phenylmethoxyphenyl)pentan-3-yl]-4-phenylbutanamide?
The IUPAC name of (2S)-2-amino-N-[1-(2-hydroxy-3-phenylmethoxyphenyl)pentan-3-yl]-4-phenylbutanamide (CID 57111343) is (2S)-2-amino-N-[1-(2-hydroxy-3-phenylmethoxyphenyl)pentan-3-yl]-4-phenylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-(2-hydroxy-3-phenylmethoxyphenyl)pentan-3-yl]-4-phenylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[1-(2-hydroxy-3-phenylmethoxyphenyl)pentan-3-yl]-4-phenylbutanamide is CCC(CCc1cccc(OCc2ccccc2)c1O)NC(=O)[C@@H](N)CCc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[1-(2-hydroxy-3-phenylmethoxyphenyl)pentan-3-yl]-4-phenylbutanamide?
The InChIKey is URBMUNSRHFNCRE-BBMPLOMVSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-2-24(30-28(32)25(29)19-16-21-10-5-3-6-11-21)18-17-23-14-9-15-26(27(23)31)33-20-22-12-7-4-8-13-22/h3-15,24-25,31H,2,16-20,29H2,1H3,(H,30,32)/t24?,25-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-(2-hydroxy-3-phenylmethoxyphenyl)pentan-3-yl]-4-phenylbutanamide?
(2S)-2-amino-N-[1-(2-hydroxy-3-phenylmethoxyphenyl)pentan-3-yl]-4-phenylbutanamide has a molecular weight of 446.59 g/mol, XLogP of 4.76, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(2-hydroxy-3-phenylmethoxyphenyl)pentan-3-yl]-4-phenylbutanamide is sourced from PubChem (CID 57111343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).