methyl (2S)-2-(N-benzyl-4-phenoxyanilino)butanoate

C24H25NO3 — CID 169324705

IUPACmethyl (2S)-2-(N-benzyl-4-phenoxyanilino)butanoate
SMILESCC[C@@H](C(=O)OC)N(Cc1ccccc1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H25NO3/c1-3-23(24(26)27-2)25(18-19-10-6-4-7-11-19)20-14-16-22(17-15-20)28-21-12-8-5-9-13-21/h4-17,23H,3,18H2,1-2H3/t23-/m0/s1
InChIKeyANBMQIPYPAWWHQ-QHCPKHFHSA-N
MW375.47 g/mol
LogP5.44
Rot. Bonds8

About methyl (2S)-2-(N-benzyl-4-phenoxyanilino)butanoate

methyl (2S)-2-(N-benzyl-4-phenoxyanilino)butanoate (PubChem CID 169324705) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is methyl (2S)-2-(N-benzyl-4-phenoxyanilino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(N-benzyl-4-phenoxyanilino)butanoate
PubChem CID169324705
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Namemethyl (2S)-2-(N-benzyl-4-phenoxyanilino)butanoate
SMILESCC[C@@H](C(=O)OC)N(Cc1ccccc1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H25NO3/c1-3-23(24(26)27-2)25(18-19-10-6-4-7-11-19)20-14-16-22(17-15-20)28-21-12-8-5-9-13-21/h4-17,23H,3,18H2,1-2H3/t23-/m0/s1
InChIKeyANBMQIPYPAWWHQ-QHCPKHFHSA-N
XLogP5.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-phenoxy-N-propylanilino)butanoic acid
CID 100521174
methyl (2R)-2-[[(2S)-2-aminopropanoyl]-benzylamino]butanoate
CID 171572065
methyl 2-(4-phenoxyphenyl)butanoate
CID 141066175
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-methylbutanamide
CID 132691515
methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate
CID 121010319
methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
CID 134946688
methyl (2S)-2-(N-propanoylanilino)butanoate
CID 95626471
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
2-(N-benzyl-4-methoxyanilino)-N-(ethylcarbamoyl)propanamide
CID 78819123
methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate
CID 10731503
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-butan-2-ylbutanamide
CID 132752750
3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid
CID 139720772

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(N-benzyl-4-phenoxyanilino)butanoate?
The IUPAC name of methyl (2S)-2-(N-benzyl-4-phenoxyanilino)butanoate (CID 169324705) is methyl (2S)-2-(N-benzyl-4-phenoxyanilino)butanoate.
What is the SMILES notation for methyl (2S)-2-(N-benzyl-4-phenoxyanilino)butanoate?
The canonical SMILES for methyl (2S)-2-(N-benzyl-4-phenoxyanilino)butanoate is CC[C@@H](C(=O)OC)N(Cc1ccccc1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of methyl (2S)-2-(N-benzyl-4-phenoxyanilino)butanoate?
The InChIKey is ANBMQIPYPAWWHQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25NO3/c1-3-23(24(26)27-2)25(18-19-10-6-4-7-11-19)20-14-16-22(17-15-20)28-21-12-8-5-9-13-21/h4-17,23H,3,18H2,1-2H3/t23-/m0/s1.
What are the key properties of methyl (2S)-2-(N-benzyl-4-phenoxyanilino)butanoate?
methyl (2S)-2-(N-benzyl-4-phenoxyanilino)butanoate has a molecular weight of 375.47 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(N-benzyl-4-phenoxyanilino)butanoate is sourced from PubChem (CID 169324705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).