(3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-4-oxobutanoic acid

C25H32N2O6 — CID 70039973

IUPAC(3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-4-oxobutanoic acid
SMILESCCOc1ccc(CCCN[C@@H](CC(=O)O)C(=O)c2ccccc2NC(C)C(=O)OC)cc1
InChIInChI=1S/C25H32N2O6/c1-4-33-19-13-11-18(12-14-19)8-7-15-26-22(16-23(28)29)24(30)20-9-5-6-10-21(20)27-17(2)25(31)32-3/h5-6,9-14,17,22,26-27H,4,7-8,15-16H2,1-3H3,(H,28,29)/t17?,22-/m0/s1
InChIKeyAZXSFUFVLVIZLO-UGNFMNBCSA-N
MW456.54 g/mol
LogP3.31
Rot. Bonds14

About (3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-4-oxobutanoic acid

(3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-4-oxobutanoic acid (PubChem CID 70039973) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is (3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-4-oxobutanoic acid
PubChem CID70039973
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name(3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-4-oxobutanoic acid
SMILESCCOc1ccc(CCCN[C@@H](CC(=O)O)C(=O)c2ccccc2NC(C)C(=O)OC)cc1
InChIInChI=1S/C25H32N2O6/c1-4-33-19-13-11-18(12-14-19)8-7-15-26-22(16-23(28)29)24(30)20-9-5-6-10-21(20)27-17(2)25(31)32-3/h5-6,9-14,17,22,26-27H,4,7-8,15-16H2,1-3H3,(H,28,29)/t17?,22-/m0/s1
InChIKeyAZXSFUFVLVIZLO-UGNFMNBCSA-N
XLogP3.31
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-3-[3-(4-methoxyphenyl)propylamino]-4-oxobutanoic acid
CID 69118364
(3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 12011940
(3S)-3-[3-(4-hydroxy-3-methoxyphenyl)propylamino]-4-[2-[(2-methoxy-2-oxoethyl)amino]phenyl]-4-oxobutanoic acid
CID 70026629
4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322530
methyl 3-hydroxy-2-(3-phenylpropylamino)propanoate
CID 15193085
methyl 2-(3-phenylpropylamino)hexanoate
CID 113341951
methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570
N-[3-(4-ethoxyphenyl)propyl]-2-methoxyacetamide
CID 100569556
2-aminoacetic acid;methyl (2S)-2-(2-butan-2-ylanilino)propanoate
CID 70568138
N-[3-(4-ethoxyphenyl)propyl]-2-(4-methoxyphenoxy)propanamide
CID 132653933
methyl 2-[3-(4-ethoxyphenyl)propanoylamino]benzoate
CID 19225981
ethyl 2-(2-acetylanilino)propanoate
CID 67790607

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-4-oxobutanoic acid (CID 70039973) is (3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-4-oxobutanoic acid is CCOc1ccc(CCCN[C@@H](CC(=O)O)C(=O)c2ccccc2NC(C)C(=O)OC)cc1.
What is the InChIKey of (3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-4-oxobutanoic acid?
The InChIKey is AZXSFUFVLVIZLO-UGNFMNBCSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-4-33-19-13-11-18(12-14-19)8-7-15-26-22(16-23(28)29)24(30)20-9-5-6-10-21(20)27-17(2)25(31)32-3/h5-6,9-14,17,22,26-27H,4,7-8,15-16H2,1-3H3,(H,28,29)/t17?,22-/m0/s1.
What are the key properties of (3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-4-oxobutanoic acid?
(3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-4-oxobutanoic acid has a molecular weight of 456.54 g/mol, XLogP of 3.31, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 70039973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).