[(2S)-2-aminopropanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate

C23H27ClN2O6 — CID 139547470

IUPAC[(2S)-2-aminopropanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
SMILESC[C@H](N)C(=O)OCOC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H27ClN2O6/c1-15(25)21(28)30-14-31-22(29)23(2,3)32-19-10-4-16(5-11-19)12-13-26-20(27)17-6-8-18(24)9-7-17/h4-11,15H,12-14,25H2,1-3H3,(H,26,27)/t15-/m0/s1
InChIKeyYZVWLLVSYQUSHT-HNNXBMFYSA-N
MW462.93 g/mol
LogP2.86
Rot. Bonds10

About [(2S)-2-aminopropanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate

[(2S)-2-aminopropanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate (PubChem CID 139547470) has the molecular formula C23H27ClN2O6 and a molecular weight of 462.93 g/mol. Its IUPAC name is [(2S)-2-aminopropanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Name[(2S)-2-aminopropanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
PubChem CID139547470
Molecular FormulaC23H27ClN2O6
Molecular Weight462.93 g/mol
Exact Mass462.16
IUPAC Name[(2S)-2-aminopropanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
SMILESC[C@H](N)C(=O)OCOC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H27ClN2O6/c1-15(25)21(28)30-14-31-22(29)23(2,3)32-19-10-4-16(5-11-19)12-13-26-20(27)17-6-8-18(24)9-7-17/h4-11,15H,12-14,25H2,1-3H3,(H,26,27)/t15-/m0/s1
InChIKeyYZVWLLVSYQUSHT-HNNXBMFYSA-N
XLogP2.86
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 139547520
methyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 125389450
[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate
CID 139547649
[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate
CID 139547785
4-chloro-N-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]benzamide;ethane;propane
CID 144618538
1-(1-amino-3,3-dimethylbutan-2-yl)oxycarbonyloxyethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 139535109
[2-[4-[2-[(4-chloro-3-methylbenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-(aminomethyl)butanoate
CID 139547582
ethyl 2-methyl-2-[4-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenyl]phenoxy]propanoate
CID 21451956
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7951070
S-[2-(4-hydroxyphenyl)-2-oxoethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanethioate
CID 72550649
2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]propanoic acid
CID 68745701
ethyl 2-[4-[4-[2-[(3-chlorobenzoyl)amino]ethyl]phenyl]phenoxy]-2-methylpropanoate
CID 160603000

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-aminopropanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate?
The IUPAC name of [(2S)-2-aminopropanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate (CID 139547470) is [(2S)-2-aminopropanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for [(2S)-2-aminopropanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for [(2S)-2-aminopropanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate is C[C@H](N)C(=O)OCOC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [(2S)-2-aminopropanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate?
The InChIKey is YZVWLLVSYQUSHT-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27ClN2O6/c1-15(25)21(28)30-14-31-22(29)23(2,3)32-19-10-4-16(5-11-19)12-13-26-20(27)17-6-8-18(24)9-7-17/h4-11,15H,12-14,25H2,1-3H3,(H,26,27)/t15-/m0/s1.
What are the key properties of [(2S)-2-aminopropanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate?
[(2S)-2-aminopropanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate has a molecular weight of 462.93 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-aminopropanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 139547470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).