(3S)-3-amino-4-[[(2R)-1-[[(1R)-2-ethoxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C19H29N3O5 — CID 54213385

IUPAC(3S)-3-amino-4-[[(2R)-1-[[(1R)-2-ethoxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCCOC[C@H](NC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)c1ccccc1
InChIInChI=1S/C19H29N3O5/c1-4-27-11-15(13-8-6-5-7-9-13)21-19(26)17(12(2)3)22-18(25)14(20)10-16(23)24/h5-9,12,14-15,17H,4,10-11,20H2,1-3H3,(H,21,26)(H,22,25)(H,23,24)/t14-,15-,17+/m0/s1
InChIKeyPXMDEDAWAXVBIF-YQQAZPJKSA-N
MW379.46 g/mol
LogP0.82
Rot. Bonds11

About (3S)-3-amino-4-[[(2R)-1-[[(1R)-2-ethoxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2R)-1-[[(1R)-2-ethoxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 54213385) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2R)-1-[[(1R)-2-ethoxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2R)-1-[[(1R)-2-ethoxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID54213385
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Name(3S)-3-amino-4-[[(2R)-1-[[(1R)-2-ethoxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCCOC[C@H](NC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)c1ccccc1
InChIInChI=1S/C19H29N3O5/c1-4-27-11-15(13-8-6-5-7-9-13)21-19(26)17(12(2)3)22-18(25)14(20)10-16(23)24/h5-9,12,14-15,17H,4,10-11,20H2,1-3H3,(H,21,26)(H,22,25)(H,23,24)/t14-,15-,17+/m0/s1
InChIKeyPXMDEDAWAXVBIF-YQQAZPJKSA-N
XLogP0.82
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S)-3-amino-4-[[(2R)-1-[[(1R)-2-ethoxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic 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

(3S)-3-amino-4-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)propyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 22883019
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59601455
3-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 61156736
3-amino-4-[(2-methyl-1-phenylpropyl)amino]-4-oxobutanoic acid
CID 64896854
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]amino]butanoic acid
CID 10314896
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18253278
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254422
3-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 61159314
2-amino-3-methoxy-N-(1-phenyl-2-phenylmethoxyethyl)propanamide;hydrochloride
CID 120990600
(3S)-3-amino-4-[[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 70354836
3-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 61159315
benzyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101336347

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2R)-1-[[(1R)-2-ethoxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2R)-1-[[(1R)-2-ethoxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 54213385) is (3S)-3-amino-4-[[(2R)-1-[[(1R)-2-ethoxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2R)-1-[[(1R)-2-ethoxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2R)-1-[[(1R)-2-ethoxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CCOC[C@H](NC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)c1ccccc1.
What is the InChIKey of (3S)-3-amino-4-[[(2R)-1-[[(1R)-2-ethoxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is PXMDEDAWAXVBIF-YQQAZPJKSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-4-27-11-15(13-8-6-5-7-9-13)21-19(26)17(12(2)3)22-18(25)14(20)10-16(23)24/h5-9,12,14-15,17H,4,10-11,20H2,1-3H3,(H,21,26)(H,22,25)(H,23,24)/t14-,15-,17+/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2R)-1-[[(1R)-2-ethoxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2R)-1-[[(1R)-2-ethoxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 379.46 g/mol, XLogP of 0.82, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2R)-1-[[(1R)-2-ethoxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 54213385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).