methyl (2R)-2-[(3,5-diacetamidobenzoyl)amino]-4-methylpentanoate

C18H25N3O5 — CID 41236732

IUPACmethyl (2R)-2-[(3,5-diacetamidobenzoyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)c1cc(NC(C)=O)cc(NC(C)=O)c1
InChIInChI=1S/C18H25N3O5/c1-10(2)6-16(18(25)26-5)21-17(24)13-7-14(19-11(3)22)9-15(8-13)20-12(4)23/h7-10,16H,6H2,1-5H3,(H,19,22)(H,20,23)(H,21,24)/t16-/m1/s1
InChIKeyLKCISTTZIQSKJU-MRXNPFEDSA-N
MW363.41 g/mol
LogP1.92
Rot. Bonds7

About methyl (2R)-2-[(3,5-diacetamidobenzoyl)amino]-4-methylpentanoate

methyl (2R)-2-[(3,5-diacetamidobenzoyl)amino]-4-methylpentanoate (PubChem CID 41236732) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is methyl (2R)-2-[(3,5-diacetamidobenzoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3,5-diacetamidobenzoyl)amino]-4-methylpentanoate
PubChem CID41236732
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Namemethyl (2R)-2-[(3,5-diacetamidobenzoyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)c1cc(NC(C)=O)cc(NC(C)=O)c1
InChIInChI=1S/C18H25N3O5/c1-10(2)6-16(18(25)26-5)21-17(24)13-7-14(19-11(3)22)9-15(8-13)20-12(4)23/h7-10,16H,6H2,1-5H3,(H,19,22)(H,20,23)(H,21,24)/t16-/m1/s1
InChIKeyLKCISTTZIQSKJU-MRXNPFEDSA-N
XLogP1.92
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3-fluoro-5-methylbenzoyl)amino]-4-methylpentanoate
CID 115659766
methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
CID 40570434
methyl (2R)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798268
methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 59948585
methyl 2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 20624047
methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798267
methyl (2S)-2-[[3-cyclopenta-2,4-dien-1-yl-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoyl]amino]-4-methylpentanoate
CID 102167272
methyl 2-[(4-methoxybenzoyl)amino]-4-methylpentanoate
CID 3376404
methyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate
CID 43404335
methyl 2-[(4-fluorobenzoyl)amino]-4-methylpentanoate
CID 2915918
methyl (2R)-2-[(4-acetyloxybenzoyl)amino]-4-methylpentanoate
CID 1121981
methyl 4-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoate
CID 43404300

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3,5-diacetamidobenzoyl)amino]-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-[(3,5-diacetamidobenzoyl)amino]-4-methylpentanoate (CID 41236732) is methyl (2R)-2-[(3,5-diacetamidobenzoyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-[(3,5-diacetamidobenzoyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-[(3,5-diacetamidobenzoyl)amino]-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)NC(=O)c1cc(NC(C)=O)cc(NC(C)=O)c1.
What is the InChIKey of methyl (2R)-2-[(3,5-diacetamidobenzoyl)amino]-4-methylpentanoate?
The InChIKey is LKCISTTZIQSKJU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-10(2)6-16(18(25)26-5)21-17(24)13-7-14(19-11(3)22)9-15(8-13)20-12(4)23/h7-10,16H,6H2,1-5H3,(H,19,22)(H,20,23)(H,21,24)/t16-/m1/s1.
What are the key properties of methyl (2R)-2-[(3,5-diacetamidobenzoyl)amino]-4-methylpentanoate?
methyl (2R)-2-[(3,5-diacetamidobenzoyl)amino]-4-methylpentanoate has a molecular weight of 363.41 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3,5-diacetamidobenzoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 41236732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).