(3S)-5-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-methylpentanoic acid

C17H25NO4 — CID 174596375

IUPAC(3S)-5-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-methylpentanoic acid
SMILESCCOC(=O)CN(CC[C@H](C)CC(=O)O)Cc1ccccc1
InChIInChI=1S/C17H25NO4/c1-3-22-17(21)13-18(10-9-14(2)11-16(19)20)12-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyZMMPAORLTBCCKS-AWEZNQCLSA-N
MW307.39 g/mol
LogP2.55
Rot. Bonds10

About (3S)-5-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-methylpentanoic acid

(3S)-5-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-methylpentanoic acid (PubChem CID 174596375) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (3S)-5-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(3S)-5-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-methylpentanoic acid
PubChem CID174596375
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(3S)-5-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-methylpentanoic acid
SMILESCCOC(=O)CN(CC[C@H](C)CC(=O)O)Cc1ccccc1
InChIInChI=1S/C17H25NO4/c1-3-22-17(21)13-18(10-9-14(2)11-16(19)20)12-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyZMMPAORLTBCCKS-AWEZNQCLSA-N
XLogP2.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-5-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylbutanoic acid
CID 175214762
ethyl 2-[benzyl(2-fluoroethyl)amino]acetate
CID 80602116
2-[[(3R)-3-aminobutyl]-benzylamino]acetic acid
CID 156632767
ethyl 2-[benzyl(3,3-dimethylbutyl)amino]acetate
CID 78957165
ethyl 2-[benzyl-[2-[ethyl(methyl)amino]-2-oxoethyl]amino]acetate
CID 78978637
ethyl 2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]acetate
CID 78979113
ethyl 2-[benzyl(furan-3-ylmethyl)amino]acetate
CID 5151384
[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium
CID 160930446
ethyl 2-[benzyl(cyanomethyl)amino]acetate
CID 78977806
ethyl 2-[3-aminobutanoyl(benzyl)amino]acetate
CID 120873605
2-methylpropyl 2-[benzyl(2-hydroxyethyl)amino]acetate
CID 91060216

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-methylpentanoic acid?
The IUPAC name of (3S)-5-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-methylpentanoic acid (CID 174596375) is (3S)-5-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (3S)-5-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (3S)-5-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-methylpentanoic acid is CCOC(=O)CN(CC[C@H](C)CC(=O)O)Cc1ccccc1.
What is the InChIKey of (3S)-5-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-methylpentanoic acid?
The InChIKey is ZMMPAORLTBCCKS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-22-17(21)13-18(10-9-14(2)11-16(19)20)12-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (3S)-5-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-methylpentanoic acid?
(3S)-5-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-methylpentanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 174596375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).