(2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]-4-methylpentanoic acid

C23H28ClN3O6 — CID 57423364

IUPAC(2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]-4-methylpentanoic acid
SMILESCOc1cc(NC(=O)Nc2c(C)cccc2Cl)c(C(=O)N[C@@H](CC(C)C)C(=O)O)cc1OC
InChIInChI=1S/C23H28ClN3O6/c1-12(2)9-17(22(29)30)25-21(28)14-10-18(32-4)19(33-5)11-16(14)26-23(31)27-20-13(3)7-6-8-15(20)24/h6-8,10-12,17H,9H2,1-5H3,(H,25,28)(H,29,30)(H2,26,27,31)/t17-/m0/s1
InChIKeyABVRDJLSLZPKTP-KRWDZBQOSA-N
MW477.95 g/mol
LogP4.54
Rot. Bonds9

About (2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]-4-methylpentanoic acid (PubChem CID 57423364) has the molecular formula C23H28ClN3O6 and a molecular weight of 477.95 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]-4-methylpentanoic acid
PubChem CID57423364
Molecular FormulaC23H28ClN3O6
Molecular Weight477.95 g/mol
Exact Mass477.17
IUPAC Name(2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]-4-methylpentanoic acid
SMILESCOc1cc(NC(=O)Nc2c(C)cccc2Cl)c(C(=O)N[C@@H](CC(C)C)C(=O)O)cc1OC
InChIInChI=1S/C23H28ClN3O6/c1-12(2)9-17(22(29)30)25-21(28)14-10-18(32-4)19(33-5)11-16(14)26-23(31)27-20-13(3)7-6-8-15(20)24/h6-8,10-12,17H,9H2,1-5H3,(H,25,28)(H,29,30)(H2,26,27,31)/t17-/m0/s1
InChIKeyABVRDJLSLZPKTP-KRWDZBQOSA-N
XLogP4.54
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]benzoyl]amino]butanedioic acid
CID 58994847
(2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 57423360
[1-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]cyclohexyl] acetate
CID 57450490
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 42255886
N-[1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 42990228
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 28509571
(2R)-2-[(2-chloro-6-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80757028
(2S)-2-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]-4-methylpentanoic acid
CID 57102690
(2R)-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 78975862
(2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid
CID 143228991
2-[[4-[(3,4-dimethoxybenzoyl)amino]-3-methylbenzoyl]amino]-4-methylpentanoic acid
CID 23798884
(2R)-2-[[2-(2-methoxyphenyl)benzoyl]amino]-4-methylpentanoic acid
CID 167810272

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]-4-methylpentanoic acid (CID 57423364) is (2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]-4-methylpentanoic acid is COc1cc(NC(=O)Nc2c(C)cccc2Cl)c(C(=O)N[C@@H](CC(C)C)C(=O)O)cc1OC.
What is the InChIKey of (2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]-4-methylpentanoic acid?
The InChIKey is ABVRDJLSLZPKTP-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28ClN3O6/c1-12(2)9-17(22(29)30)25-21(28)14-10-18(32-4)19(33-5)11-16(14)26-23(31)27-20-13(3)7-6-8-15(20)24/h6-8,10-12,17H,9H2,1-5H3,(H,25,28)(H,29,30)(H2,26,27,31)/t17-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]-4-methylpentanoic acid has a molecular weight of 477.95 g/mol, XLogP of 4.54, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 57423364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).