benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-(ethylamino)propanoate

C25H24Cl2N2O3 — CID 156753692

IUPACbenzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-(ethylamino)propanoate
SMILESCCNC[C@H](NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C25H24Cl2N2O3/c1-2-28-15-22(25(31)32-16-17-9-5-3-6-10-17)29-24(30)23-20(26)13-19(14-21(23)27)18-11-7-4-8-12-18/h3-14,22,28H,2,15-16H2,1H3,(H,29,30)/t22-/m0/s1
InChIKeyAUQFHJKOALUJDE-QFIPXVFZSA-N
MW471.38 g/mol
LogP5.11
Rot. Bonds9

About benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-(ethylamino)propanoate

benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-(ethylamino)propanoate (PubChem CID 156753692) has the molecular formula C25H24Cl2N2O3 and a molecular weight of 471.38 g/mol. Its IUPAC name is benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-(ethylamino)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-(ethylamino)propanoate
PubChem CID156753692
Molecular FormulaC25H24Cl2N2O3
Molecular Weight471.38 g/mol
Exact Mass470.12
IUPAC Namebenzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-(ethylamino)propanoate
SMILESCCNC[C@H](NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C25H24Cl2N2O3/c1-2-28-15-22(25(31)32-16-17-9-5-3-6-10-17)29-24(30)23-20(26)13-19(14-21(23)27)18-11-7-4-8-12-18/h3-14,22,28H,2,15-16H2,1H3,(H,29,30)/t22-/m0/s1
InChIKeyAUQFHJKOALUJDE-QFIPXVFZSA-N
XLogP5.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.38
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-[(2-chloro-6-methyl-4-phenylbenzoyl)amino]-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate
CID 156753661
ethyl (2S)-6-amino-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxohexanoate
CID 158525492
benzyl 2-amino-3-(2-chloro-4-phenylphenyl)propanoate
CID 174690151
ethyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 158525493
benzyl 2-[4-(3-chlorophenyl)phenyl]butanoate;hydrochloride
CID 141436157
benzyl (2R)-2-(ethylamino)-3-hydroxypropanoate
CID 154332295
benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-(5,6-dihydro-4H-1,3-oxazin-2-ylmethyl)benzoyl]amino]-5-oxohexanoate
CID 158497937
benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351613
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
benzyl 3-(butylamino)-2-methylpropanoate
CID 106483881
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate
CID 159821664

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-(ethylamino)propanoate?
The IUPAC name of benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-(ethylamino)propanoate (CID 156753692) is benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-(ethylamino)propanoate.
What is the SMILES notation for benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-(ethylamino)propanoate?
The canonical SMILES for benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-(ethylamino)propanoate is CCNC[C@H](NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-(ethylamino)propanoate?
The InChIKey is AUQFHJKOALUJDE-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24Cl2N2O3/c1-2-28-15-22(25(31)32-16-17-9-5-3-6-10-17)29-24(30)23-20(26)13-19(14-21(23)27)18-11-7-4-8-12-18/h3-14,22,28H,2,15-16H2,1H3,(H,29,30)/t22-/m0/s1.
What are the key properties of benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-(ethylamino)propanoate?
benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-(ethylamino)propanoate has a molecular weight of 471.38 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-(ethylamino)propanoate is sourced from PubChem (CID 156753692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).