[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate

C20H21ClN2O4 — CID 7885211

IUPAC[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C20H21ClN2O4/c1-12-4-5-15(10-13(12)2)20(26)22-11-18(24)27-14(3)19(25)23-17-8-6-16(21)7-9-17/h4-10,14H,11H2,1-3H3,(H,22,26)(H,23,25)/t14-/m1/s1
InChIKeyMPFBJGLWUNGDJF-CQSZACIVSA-N
MW388.85 g/mol
LogP3.26
Rot. Bonds6

About [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate (PubChem CID 7885211) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
PubChem CID7885211
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C20H21ClN2O4/c1-12-4-5-15(10-13(12)2)20(26)22-11-18(24)27-14(3)19(25)23-17-8-6-16(21)7-9-17/h4-10,14H,11H2,1-3H3,(H,22,26)(H,23,25)/t14-/m1/s1
InChIKeyMPFBJGLWUNGDJF-CQSZACIVSA-N
XLogP3.26
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885202
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7877892
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884379
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883379
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 55419011
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7878422
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 3692292
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363899
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 42969066
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363647
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 7879966
[(2R)-1-anilino-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827234

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The IUPAC name of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate (CID 7885211) is [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate.
What is the SMILES notation for [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The canonical SMILES for [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2)cc1C.
What is the InChIKey of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The InChIKey is MPFBJGLWUNGDJF-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-12-4-5-15(10-13(12)2)20(26)22-11-18(24)27-14(3)19(25)23-17-8-6-16(21)7-9-17/h4-10,14H,11H2,1-3H3,(H,22,26)(H,23,25)/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate has a molecular weight of 388.85 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate is sourced from PubChem (CID 7885211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).