(2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid

C17H24N2O5 — CID 119943039

IUPAC(2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
SMILESCCOc1ccc(C(=O)NC(C(=O)N[C@@H](C)C(=O)O)C(C)C)cc1
InChIInChI=1S/C17H24N2O5/c1-5-24-13-8-6-12(7-9-13)15(20)19-14(10(2)3)16(21)18-11(4)17(22)23/h6-11,14H,5H2,1-4H3,(H,18,21)(H,19,20)(H,22,23)/t11-,14?/m0/s1
InChIKeyJKQUBLXXRWTGEF-ZSOXZCCMSA-N
MW336.39 g/mol
LogP1.43
Rot. Bonds8

About (2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid

(2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid (PubChem CID 119943039) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
PubChem CID119943039
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name(2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
SMILESCCOc1ccc(C(=O)NC(C(=O)N[C@@H](C)C(=O)O)C(C)C)cc1
InChIInChI=1S/C17H24N2O5/c1-5-24-13-8-6-12(7-9-13)15(20)19-14(10(2)3)16(21)18-11(4)17(22)23/h6-11,14H,5H2,1-4H3,(H,18,21)(H,19,20)(H,22,23)/t11-,14?/m0/s1
InChIKeyJKQUBLXXRWTGEF-ZSOXZCCMSA-N
XLogP1.43
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid with MolForge

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Related Compounds

4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]benzamide
CID 8892114
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]benzamide
CID 8892113
4-ethoxy-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 78856899
4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 120525607
4-ethoxy-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 119433829
4-ethoxy-N-[1-(1-methoxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 42988135
N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4799830
N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 2598147
N-[(2R)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 26918649
4-ethoxy-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 55334963
2-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]propanoic acid
CID 120523615

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid (CID 119943039) is (2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid is CCOc1ccc(C(=O)NC(C(=O)N[C@@H](C)C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid?
The InChIKey is JKQUBLXXRWTGEF-ZSOXZCCMSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-5-24-13-8-6-12(7-9-13)15(20)19-14(10(2)3)16(21)18-11(4)17(22)23/h6-11,14H,5H2,1-4H3,(H,18,21)(H,19,20)(H,22,23)/t11-,14?/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid?
(2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid has a molecular weight of 336.39 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 119943039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).