[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate

C16H22N2O4 — CID 8885905

IUPAC[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
SMILESCCNC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)c1cccc(C)c1
InChIInChI=1S/C16H22N2O4/c1-5-17-14(19)12(4)22-16(21)11(3)18-15(20)13-8-6-7-10(2)9-13/h6-9,11-12H,5H2,1-4H3,(H,17,19)(H,18,20)/t11-,12-/m0/s1
InChIKeyLPRRNQVRAPRQFL-RYUDHWBXSA-N
MW306.36 g/mol
LogP1.18
Rot. Bonds6

About [(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate (PubChem CID 8885905) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
PubChem CID8885905
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
SMILESCCNC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)c1cccc(C)c1
InChIInChI=1S/C16H22N2O4/c1-5-17-14(19)12(4)22-16(21)11(3)18-15(20)13-8-6-7-10(2)9-13/h6-9,11-12H,5H2,1-4H3,(H,17,19)(H,18,20)/t11-,12-/m0/s1
InChIKeyLPRRNQVRAPRQFL-RYUDHWBXSA-N
XLogP1.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8958081
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885510
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8958075
N-[(2R)-1-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 39964519
phenacyl (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884992
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885418
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885562
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885545
[2-(4-acetamidophenyl)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885301
[2-(dimethylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885262
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562979
[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55937349

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate (CID 8885905) is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate.
What is the SMILES notation for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The canonical SMILES for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate is CCNC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)c1cccc(C)c1.
What is the InChIKey of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The InChIKey is LPRRNQVRAPRQFL-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-5-17-14(19)12(4)22-16(21)11(3)18-15(20)13-8-6-7-10(2)9-13/h6-9,11-12H,5H2,1-4H3,(H,17,19)(H,18,20)/t11-,12-/m0/s1.
What are the key properties of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate has a molecular weight of 306.36 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 8885905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).