2-[[2-acetamido-3-[4-(aminomethyl)phenyl]propanoyl]amino]-2-methylpropanamide

C16H24N4O3 — CID 138590894

IUPAC2-[[2-acetamido-3-[4-(aminomethyl)phenyl]propanoyl]amino]-2-methylpropanamide
SMILESCC(=O)NC(Cc1ccc(CN)cc1)C(=O)NC(C)(C)C(N)=O
InChIInChI=1S/C16H24N4O3/c1-10(21)19-13(14(22)20-16(2,3)15(18)23)8-11-4-6-12(9-17)7-5-11/h4-7,13H,8-9,17H2,1-3H3,(H2,18,23)(H,19,21)(H,20,22)
InChIKeyIEEGGLMPJJPINH-UHFFFAOYSA-N
MW320.39 g/mol
LogP-0.43
Rot. Bonds7

About 2-[[2-acetamido-3-[4-(aminomethyl)phenyl]propanoyl]amino]-2-methylpropanamide

2-[[2-acetamido-3-[4-(aminomethyl)phenyl]propanoyl]amino]-2-methylpropanamide (PubChem CID 138590894) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[[2-acetamido-3-[4-(aminomethyl)phenyl]propanoyl]amino]-2-methylpropanamide.

Molecular Properties

Compound Name2-[[2-acetamido-3-[4-(aminomethyl)phenyl]propanoyl]amino]-2-methylpropanamide
PubChem CID138590894
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name2-[[2-acetamido-3-[4-(aminomethyl)phenyl]propanoyl]amino]-2-methylpropanamide
SMILESCC(=O)NC(Cc1ccc(CN)cc1)C(=O)NC(C)(C)C(N)=O
InChIInChI=1S/C16H24N4O3/c1-10(21)19-13(14(22)20-16(2,3)15(18)23)8-11-4-6-12(9-17)7-5-11/h4-7,13H,8-9,17H2,1-3H3,(H2,18,23)(H,19,21)(H,20,22)
InChIKeyIEEGGLMPJJPINH-UHFFFAOYSA-N
XLogP-0.43
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[(2S)-2-acetamido-3-(4-nitrophenyl)propanoyl]amino]-2-methylpropanoate
CID 102347201
(2S)-2-acetamido-3-(4-aminophenyl)propanamide
CID 96583613
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
(2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-(4-aminophenyl)propanamide
CID 131851064
N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]acetamide
CID 2802422
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 71695731
(2R)-2-acetamido-N-[[4-(aminomethyl)phenyl]methyl]-3-methoxypropanamide;hydrochloride
CID 45486412
2-[5-[(1S)-1-acetamido-2-[4-(aminomethyl)phenyl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylpropanamide
CID 138601422
(2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-methyl-2-[[2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide
CID 138470712
2-acetamido-3-phenylpropanamide;ethane
CID 144643683
N-[1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-[[3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide
CID 138470460
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646

Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetamido-3-[4-(aminomethyl)phenyl]propanoyl]amino]-2-methylpropanamide?
The IUPAC name of 2-[[2-acetamido-3-[4-(aminomethyl)phenyl]propanoyl]amino]-2-methylpropanamide (CID 138590894) is 2-[[2-acetamido-3-[4-(aminomethyl)phenyl]propanoyl]amino]-2-methylpropanamide.
What is the SMILES notation for 2-[[2-acetamido-3-[4-(aminomethyl)phenyl]propanoyl]amino]-2-methylpropanamide?
The canonical SMILES for 2-[[2-acetamido-3-[4-(aminomethyl)phenyl]propanoyl]amino]-2-methylpropanamide is CC(=O)NC(Cc1ccc(CN)cc1)C(=O)NC(C)(C)C(N)=O.
What is the InChIKey of 2-[[2-acetamido-3-[4-(aminomethyl)phenyl]propanoyl]amino]-2-methylpropanamide?
The InChIKey is IEEGGLMPJJPINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-10(21)19-13(14(22)20-16(2,3)15(18)23)8-11-4-6-12(9-17)7-5-11/h4-7,13H,8-9,17H2,1-3H3,(H2,18,23)(H,19,21)(H,20,22).
What are the key properties of 2-[[2-acetamido-3-[4-(aminomethyl)phenyl]propanoyl]amino]-2-methylpropanamide?
2-[[2-acetamido-3-[4-(aminomethyl)phenyl]propanoyl]amino]-2-methylpropanamide has a molecular weight of 320.39 g/mol, XLogP of -0.43, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-acetamido-3-[4-(aminomethyl)phenyl]propanoyl]amino]-2-methylpropanamide is sourced from PubChem (CID 138590894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).