methyl (2S)-2-[[2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate

C18H25Cl2N3O4 — CID 8551951

IUPACmethyl (2S)-2-[[2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CN(C)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H25Cl2N3O4/c1-11(2)7-15(18(26)27-4)22-17(25)10-23(3)9-16(24)21-12-5-6-13(19)14(20)8-12/h5-6,8,11,15H,7,9-10H2,1-4H3,(H,21,24)(H,22,25)/t15-/m0/s1
InChIKeyOKYPJROPVZJISN-HNNXBMFYSA-N
MW418.32 g/mol
LogP2.57
Rot. Bonds9

About methyl (2S)-2-[[2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate

methyl (2S)-2-[[2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate (PubChem CID 8551951) has the molecular formula C18H25Cl2N3O4 and a molecular weight of 418.32 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate
PubChem CID8551951
Molecular FormulaC18H25Cl2N3O4
Molecular Weight418.32 g/mol
Exact Mass417.12
IUPAC Namemethyl (2S)-2-[[2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CN(C)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H25Cl2N3O4/c1-11(2)7-15(18(26)27-4)22-17(25)10-23(3)9-16(24)21-12-5-6-13(19)14(20)8-12/h5-6,8,11,15H,7,9-10H2,1-4H3,(H,21,24)(H,22,25)/t15-/m0/s1
InChIKeyOKYPJROPVZJISN-HNNXBMFYSA-N
XLogP2.57
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl (2S)-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate
CID 8817915
N-(3,4-dichlorophenyl)-2-[methyl-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]amino]acetamide
CID 8709970
N-(3,4-dichlorophenyl)-2-[methyl-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]acetamide
CID 9198212
methyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoate
CID 944223
methyl 3-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate
CID 62013625
N-(3,4-dichlorophenyl)-2-[methyl(propan-2-yl)amino]acetamide
CID 17430297
(2R)-2-[(3,4-dichlorophenyl)carbamoylamino]-N,N,4-trimethylpentanamide
CID 51957415
N-(3,4-dichlorophenyl)-2-[[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-methylamino]acetamide
CID 41230794
3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60704303
N-(3,4-dichlorophenyl)-2-[methyl-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]acetamide
CID 9348587
N-cyclopropyl-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]acetamide
CID 31374778
methyl 2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 3570816

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate (CID 8551951) is methyl (2S)-2-[[2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)CN(C)CC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (2S)-2-[[2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate?
The InChIKey is OKYPJROPVZJISN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25Cl2N3O4/c1-11(2)7-15(18(26)27-4)22-17(25)10-23(3)9-16(24)21-12-5-6-13(19)14(20)8-12/h5-6,8,11,15H,7,9-10H2,1-4H3,(H,21,24)(H,22,25)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate has a molecular weight of 418.32 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 8551951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).