[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

C18H22N4O5 — CID 8849772

IUPAC[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCNC(=O)CNC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C18H22N4O5/c1-11(23)22-15(7-12-8-20-14-6-4-3-5-13(12)14)18(26)27-10-17(25)21-9-16(24)19-2/h3-6,8,15,20H,7,9-10H2,1-2H3,(H,19,24)(H,21,25)(H,22,23)/t15-/m0/s1
InChIKeyXKVRAQQGGOPVPC-HNNXBMFYSA-N
MW374.40 g/mol
LogP-0.38
Rot. Bonds8

About [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (PubChem CID 8849772) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
PubChem CID8849772
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCNC(=O)CNC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C18H22N4O5/c1-11(23)22-15(7-12-8-20-14-6-4-3-5-13(12)14)18(26)27-10-17(25)21-9-16(24)19-2/h3-6,8,15,20H,7,9-10H2,1-2H3,(H,19,24)(H,21,25)(H,22,23)/t15-/m0/s1
InChIKeyXKVRAQQGGOPVPC-HNNXBMFYSA-N
XLogP-0.38
TPSA129.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55927880
[2-(4-fluoroanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325867
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 25371790
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573513
[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573480
[2-(4-methoxyanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325855
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325889
[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55927413
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325815
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 8849693
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55936422
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55928101

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (CID 8849772) is [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is CNC(=O)CNC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O.
What is the InChIKey of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The InChIKey is XKVRAQQGGOPVPC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-11(23)22-15(7-12-8-20-14-6-4-3-5-13(12)14)18(26)27-10-17(25)21-9-16(24)19-2/h3-6,8,15,20H,7,9-10H2,1-2H3,(H,19,24)(H,21,25)(H,22,23)/t15-/m0/s1.
What are the key properties of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate has a molecular weight of 374.40 g/mol, XLogP of -0.38, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 8849772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).