ethyl (2S,3S)-2-benzoyl-2-chloro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C24H28ClNO5 — CID 134942568

IUPACethyl (2S,3S)-2-benzoyl-2-chloro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@@](Cl)(C(=O)c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C24H28ClNO5/c1-6-30-21(28)24(25,20(27)18-10-8-7-9-11-18)19(17-14-12-16(2)13-15-17)26-22(29)31-23(3,4)5/h7-15,19H,6H2,1-5H3,(H,26,29)/t19-,24-/m0/s1
InChIKeyUIDQNOYBYDYZNI-CYFREDJKSA-N
MW445.94 g/mol
LogP4.98
Rot. Bonds7

About ethyl (2S,3S)-2-benzoyl-2-chloro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (2S,3S)-2-benzoyl-2-chloro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 134942568) has the molecular formula C24H28ClNO5 and a molecular weight of 445.94 g/mol. Its IUPAC name is ethyl (2S,3S)-2-benzoyl-2-chloro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-benzoyl-2-chloro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID134942568
Molecular FormulaC24H28ClNO5
Molecular Weight445.94 g/mol
Exact Mass445.17
IUPAC Nameethyl (2S,3S)-2-benzoyl-2-chloro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@@](Cl)(C(=O)c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C24H28ClNO5/c1-6-30-21(28)24(25,20(27)18-10-8-7-9-11-18)19(17-14-12-16(2)13-15-17)26-22(29)31-23(3,4)5/h7-15,19H,6H2,1-5H3,(H,26,29)/t19-,24-/m0/s1
InChIKeyUIDQNOYBYDYZNI-CYFREDJKSA-N
XLogP4.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.94
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 135055964
ethyl (2R,3S)-2-fluoro-2-(4-fluorobenzoyl)-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135063819
tert-butyl N-[(1S)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate
CID 134954977
ethyl (2S,3S)-2-benzoyl-3-(2-chlorophenyl)-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135061873
dimethyl 2-methyl-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102476683
methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11266852
methyl (2S)-2-[(R)-(4-bromophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-chloro-3-oxobutanoate
CID 134835900
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288
N-[(1R)-2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzamide
CID 2305846
tert-butyl 2-(4-methylphenyl)-2-phenylacetate
CID 142375777
tert-butyl N-[diethoxyphosphoryl-(4-methylphenyl)methyl]carbamate
CID 10832165
tert-butyl N-[(R)-diethoxyphosphoryl-(4-methylphenyl)methyl]carbamate
CID 101090705

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-benzoyl-2-chloro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl (2S,3S)-2-benzoyl-2-chloro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 134942568) is ethyl (2S,3S)-2-benzoyl-2-chloro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl (2S,3S)-2-benzoyl-2-chloro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl (2S,3S)-2-benzoyl-2-chloro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)[C@@](Cl)(C(=O)c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,3S)-2-benzoyl-2-chloro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is UIDQNOYBYDYZNI-CYFREDJKSA-N. The full InChI is InChI=1S/C24H28ClNO5/c1-6-30-21(28)24(25,20(27)18-10-8-7-9-11-18)19(17-14-12-16(2)13-15-17)26-22(29)31-23(3,4)5/h7-15,19H,6H2,1-5H3,(H,26,29)/t19-,24-/m0/s1.
What are the key properties of ethyl (2S,3S)-2-benzoyl-2-chloro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl (2S,3S)-2-benzoyl-2-chloro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 445.94 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-benzoyl-2-chloro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 134942568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).