[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate

C22H27N3O4 — CID 8936732

IUPAC[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESCC[C@@H](C)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(N)=O)cc1
InChIInChI=1S/C22H27N3O4/c1-3-15(2)17-9-11-18(12-10-17)24-20(26)14-29-21(27)19(25-22(23)28)13-16-7-5-4-6-8-16/h4-12,15,19H,3,13-14H2,1-2H3,(H,24,26)(H3,23,25,28)/t15-,19+/m1/s1
InChIKeyMFYNJACQRWUYCJ-BEFAXECRSA-N
MW397.48 g/mol
LogP2.96
Rot. Bonds9

About [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate

[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (PubChem CID 8936732) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
PubChem CID8936732
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESCC[C@@H](C)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(N)=O)cc1
InChIInChI=1S/C22H27N3O4/c1-3-15(2)17-9-11-18(12-10-17)24-20(26)14-29-21(27)19(25-22(23)28)13-16-7-5-4-6-8-16/h4-12,15,19H,3,13-14H2,1-2H3,(H,24,26)(H3,23,25,28)/t15-,19+/m1/s1
InChIKeyMFYNJACQRWUYCJ-BEFAXECRSA-N
XLogP2.96
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate with MolForge

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Related Compounds

methyl 4-[[2-[(2S)-2-(carbamoylamino)-3-phenylpropanoyl]oxyacetyl]amino]benzoate
CID 8937048
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8938266
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834192
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833731
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937845
[2-(4-methylanilino)-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 8821196
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597820
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 7844626
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7785327
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8938683
[2-(3,4-diethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 51478485
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949966

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The IUPAC name of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (CID 8936732) is [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.
What is the SMILES notation for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The canonical SMILES for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate is CC[C@@H](C)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(N)=O)cc1.
What is the InChIKey of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The InChIKey is MFYNJACQRWUYCJ-BEFAXECRSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-3-15(2)17-9-11-18(12-10-17)24-20(26)14-29-21(27)19(25-22(23)28)13-16-7-5-4-6-8-16/h4-12,15,19H,3,13-14H2,1-2H3,(H,24,26)(H3,23,25,28)/t15-,19+/m1/s1.
What are the key properties of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate has a molecular weight of 397.48 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate is sourced from PubChem (CID 8936732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).