[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate

C17H23N3O5 — CID 8885545

IUPAC[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
SMILESCc1cccc(C(=O)N[C@@H](C)C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)c1
InChIInChI=1S/C17H23N3O5/c1-9(2)13(15(22)20-17(18)24)25-16(23)11(4)19-14(21)12-7-5-6-10(3)8-12/h5-9,11,13H,1-4H3,(H,19,21)(H3,18,20,22,24)/t11-,13+/m0/s1
InChIKeySZXXVTFULAKYGI-WCQYABFASA-N
MW349.39 g/mol
LogP0.88
Rot. Bonds6

About [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate (PubChem CID 8885545) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
PubChem CID8885545
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
SMILESCc1cccc(C(=O)N[C@@H](C)C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)c1
InChIInChI=1S/C17H23N3O5/c1-9(2)13(15(22)20-17(18)24)25-16(23)11(4)19-14(21)12-7-5-6-10(3)8-12/h5-9,11,13H,1-4H3,(H,19,21)(H3,18,20,22,24)/t11-,13+/m0/s1
InChIKeySZXXVTFULAKYGI-WCQYABFASA-N
XLogP0.88
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate with MolForge

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Related Compounds

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563884
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885905
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8958081
3-methyl-N-(3-methylbutan-2-yl)benzamide
CID 18712138
3-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 94665537
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8958075
phenacyl (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884992
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(3-methylphenoxy)propanoate
CID 7840296
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885510
[2-(dimethylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885262
N-[(2S)-1-(2,2-dimethylhydrazinyl)-1-oxopropan-2-yl]-3-methylbenzamide
CID 9179483
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885418

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate (CID 8885545) is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate is Cc1cccc(C(=O)N[C@@H](C)C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)c1.
What is the InChIKey of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The InChIKey is SZXXVTFULAKYGI-WCQYABFASA-N. The full InChI is InChI=1S/C17H23N3O5/c1-9(2)13(15(22)20-17(18)24)25-16(23)11(4)19-14(21)12-7-5-6-10(3)8-12/h5-9,11,13H,1-4H3,(H,19,21)(H3,18,20,22,24)/t11-,13+/m0/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate has a molecular weight of 349.39 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 8885545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).