benzyl (2S)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate

C18H17ClN2O4 — CID 2107759

IUPACbenzyl (2S)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate
SMILESNC(=O)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H17ClN2O4/c19-14-8-6-13(7-9-14)17(23)21-15(10-16(20)22)18(24)25-11-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H2,20,22)(H,21,23)/t15-/m0/s1
InChIKeyXVRMNALUVGTSDV-HNNXBMFYSA-N
MW360.80 g/mol
LogP2.06
Rot. Bonds7

About benzyl (2S)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate

benzyl (2S)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate (PubChem CID 2107759) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is benzyl (2S)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate
PubChem CID2107759
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Namebenzyl (2S)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate
SMILESNC(=O)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H17ClN2O4/c19-14-8-6-13(7-9-14)17(23)21-15(10-16(20)22)18(24)25-11-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H2,20,22)(H,21,23)/t15-/m0/s1
InChIKeyXVRMNALUVGTSDV-HNNXBMFYSA-N
XLogP2.06
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Robotnikinin
CID 25109985
[2-(Cyclohexylmethylamino)-2-oxoethyl] 4-chlorobenzoate
CID 2352738
N-(4-chlorobenzyl)-2-((2S,6S,E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl)acetamide
CID 46879994
N-(4-chlorobenzyl)-2-((3R,11S,E)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl)acetamide
CID 70680398
(2-Chloro-6-fluorophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 954137
(4-Chlorophenyl)methyl 2-[(4-phenylbenzoyl)amino]acetate
CID 2417389
2-chlorobenzyl N-benzoylglycylglycinate
CID 2953495
N-[(4-chlorophenyl)methyl]-2-[(2R,6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 67310049
ethyl 3-[(4-chlorobenzoyl)amino]-2-oxo-6-phenyl-2H-pyran-5-carboxylate
CID 1473617
N-(4-chlorobenzyl)-2-((2R,6R,E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl)acetamide
CID 44479805
N-(4-chlorobenzyl)-2-((2R,6S,E)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl)acetamide
CID 44480048
N-(4-chlorobenzyl)-2-((2S,6R,E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl)acetamide
CID 44480050

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate?
The IUPAC name of benzyl (2S)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate (CID 2107759) is benzyl (2S)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate.
What is the SMILES notation for benzyl (2S)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate?
The canonical SMILES for benzyl (2S)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate is NC(=O)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate?
The InChIKey is XVRMNALUVGTSDV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c19-14-8-6-13(7-9-14)17(23)21-15(10-16(20)22)18(24)25-11-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H2,20,22)(H,21,23)/t15-/m0/s1.
What are the key properties of benzyl (2S)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate?
benzyl (2S)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate has a molecular weight of 360.80 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate is sourced from PubChem (CID 2107759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).