(2S)-N-ethyl-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-phenylpropanamide

C16H24N4O3 — CID 135192567

IUPAC(2S)-N-ethyl-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-phenylpropanamide
SMILESCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC
InChIInChI=1S/C16H24N4O3/c1-3-18-16(23)13(9-12-7-5-4-6-8-12)20-15(22)11-19-14(21)10-17-2/h4-8,13,17H,3,9-11H2,1-2H3,(H,18,23)(H,19,21)(H,20,22)/t13-/m0/s1
InChIKeyKAAFVNONMLHVRJ-ZDUSSCGKSA-N
MW320.39 g/mol
LogP-0.81
Rot. Bonds9

About (2S)-N-ethyl-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-phenylpropanamide

(2S)-N-ethyl-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-phenylpropanamide (PubChem CID 135192567) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is (2S)-N-ethyl-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-ethyl-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-phenylpropanamide
PubChem CID135192567
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name(2S)-N-ethyl-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-phenylpropanamide
SMILESCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC
InChIInChI=1S/C16H24N4O3/c1-3-18-16(23)13(9-12-7-5-4-6-8-12)20-15(22)11-19-14(21)10-17-2/h4-8,13,17H,3,9-11H2,1-2H3,(H,18,23)(H,19,21)(H,20,22)/t13-/m0/s1
InChIKeyKAAFVNONMLHVRJ-ZDUSSCGKSA-N
XLogP-0.81
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[2-[[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]heptanamide
CID 176965756
(2R)-N-ethyl-2-(methylamino)-3-phenylpropanamide
CID 10608375
(2S)-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide
CID 171536017
2-[[2-(methylamino)acetyl]amino]-N-[2-[(3-methyl-2-oxobutoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide
CID 167240572
(2R)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 119367206
2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
CID 11265903
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18235515
2-[[2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 70669722
2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 10268658
(2R)-2-[(2-acetamidoacetyl)amino]-N-benzyl-3-phenylpropanamide
CID 101192058
(2R)-2-[[2-[[2-(tert-butylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 167243280
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475

Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-ethyl-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-phenylpropanamide (CID 135192567) is (2S)-N-ethyl-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-ethyl-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-ethyl-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-phenylpropanamide is CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC.
What is the InChIKey of (2S)-N-ethyl-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-phenylpropanamide?
The InChIKey is KAAFVNONMLHVRJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-3-18-16(23)13(9-12-7-5-4-6-8-12)20-15(22)11-19-14(21)10-17-2/h4-8,13,17H,3,9-11H2,1-2H3,(H,18,23)(H,19,21)(H,20,22)/t13-/m0/s1.
What are the key properties of (2S)-N-ethyl-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-phenylpropanamide?
(2S)-N-ethyl-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 320.39 g/mol, XLogP of -0.81, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 135192567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).