[1-oxo-1-(propylamino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate

C20H30N2O5 — CID 18231292

IUPAC[1-oxo-1-(propylamino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCCNC(=O)C(C)OC(=O)[C@@H](NC(=O)c1ccccc1OCC)C(C)C
InChIInChI=1S/C20H30N2O5/c1-6-12-21-18(23)14(5)27-20(25)17(13(3)4)22-19(24)15-10-8-9-11-16(15)26-7-2/h8-11,13-14,17H,6-7,12H2,1-5H3,(H,21,23)(H,22,24)/t14?,17-/m0/s1
InChIKeyITMQODBBVXJAOW-JRZJBTRGSA-N
MW378.47 g/mol
LogP2.30
Rot. Bonds10

About [1-oxo-1-(propylamino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate

[1-oxo-1-(propylamino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 18231292) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is [1-oxo-1-(propylamino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[1-oxo-1-(propylamino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID18231292
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name[1-oxo-1-(propylamino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCCNC(=O)C(C)OC(=O)[C@@H](NC(=O)c1ccccc1OCC)C(C)C
InChIInChI=1S/C20H30N2O5/c1-6-12-21-18(23)14(5)27-20(25)17(13(3)4)22-19(24)15-10-8-9-11-16(15)26-7-2/h8-11,13-14,17H,6-7,12H2,1-5H3,(H,21,23)(H,22,24)/t14?,17-/m0/s1
InChIKeyITMQODBBVXJAOW-JRZJBTRGSA-N
XLogP2.30
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-oxo-1-(propylamino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 16564877
N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 9295659
(2-amino-2-oxoethyl) (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568691
2-ethoxy-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9224516
2-ethoxy-N-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 2599057
N-[(2S)-1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2666159
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847927
2-ethoxy-N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2712700
(4-methylphenyl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568758
N-[(2S)-1-(4-acetylanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2634723
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 4796988
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 42930994

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate (CID 18231292) is [1-oxo-1-(propylamino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [1-oxo-1-(propylamino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [1-oxo-1-(propylamino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate is CCCNC(=O)C(C)OC(=O)[C@@H](NC(=O)c1ccccc1OCC)C(C)C.
What is the InChIKey of [1-oxo-1-(propylamino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is ITMQODBBVXJAOW-JRZJBTRGSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-6-12-21-18(23)14(5)27-20(25)17(13(3)4)22-19(24)15-10-8-9-11-16(15)26-7-2/h8-11,13-14,17H,6-7,12H2,1-5H3,(H,21,23)(H,22,24)/t14?,17-/m0/s1.
What are the key properties of [1-oxo-1-(propylamino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
[1-oxo-1-(propylamino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 378.47 g/mol, XLogP of 2.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propylamino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 18231292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).