benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate

C24H25NO3 — CID 10690881

IUPACbenzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
SMILESCOc1ccc(CN[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H25NO3/c1-27-22-14-12-20(13-15-22)17-25-23(16-19-8-4-2-5-9-19)24(26)28-18-21-10-6-3-7-11-21/h2-15,23,25H,16-18H2,1H3/t23-/m0/s1
InChIKeyTXGKPGCVZYHQDE-QHCPKHFHSA-N
MW375.47 g/mol
LogP4.14
Rot. Bonds9

About benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate

benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate (PubChem CID 10690881) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
PubChem CID10690881
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Namebenzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
SMILESCOc1ccc(CN[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H25NO3/c1-27-22-14-12-20(13-15-22)17-25-23(16-19-8-4-2-5-9-19)24(26)28-18-21-10-6-3-7-11-21/h2-15,23,25H,16-18H2,1H3/t23-/m0/s1
InChIKeyTXGKPGCVZYHQDE-QHCPKHFHSA-N
XLogP4.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 130394596
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 101163774
benzyl (2S)-2-(benzylamino)butanoate
CID 59758756
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 178183360
(2S)-2-[(4-methoxyphenyl)methylamino]-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 770236
[(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate
CID 140618635
(2R)-3-phenyl-2-[(4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 120511546
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate
CID 87297801

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate (CID 10690881) is benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate is COc1ccc(CN[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate?
The InChIKey is TXGKPGCVZYHQDE-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25NO3/c1-27-22-14-12-20(13-15-22)17-25-23(16-19-8-4-2-5-9-19)24(26)28-18-21-10-6-3-7-11-21/h2-15,23,25H,16-18H2,1H3/t23-/m0/s1.
What are the key properties of benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate?
benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate has a molecular weight of 375.47 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate is sourced from PubChem (CID 10690881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).