(2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid

C19H25NO8 — CID 140575270

IUPAC(2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCCOC(=O)[C@](CC(=O)OC(C)(C)C)(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C19H25NO8/c1-5-26-16(24)19(15(22)23,11-14(21)28-18(2,3)4)20-17(25)27-12-13-9-7-6-8-10-13/h6-10H,5,11-12H2,1-4H3,(H,20,25)(H,22,23)/t19-/m1/s1
InChIKeyLHPODJJNDBQLDJ-LJQANCHMSA-N
MW395.41 g/mol
LogP2.03
Rot. Bonds8

About (2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid

(2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 140575270) has the molecular formula C19H25NO8 and a molecular weight of 395.41 g/mol. Its IUPAC name is (2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID140575270
Molecular FormulaC19H25NO8
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Name(2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCCOC(=O)[C@](CC(=O)OC(C)(C)C)(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C19H25NO8/c1-5-26-16(24)19(15(22)23,11-14(21)28-18(2,3)4)20-17(25)27-12-13-9-7-6-8-10-13/h6-10H,5,11-12H2,1-4H3,(H,20,25)(H,22,23)/t19-/m1/s1
InChIKeyLHPODJJNDBQLDJ-LJQANCHMSA-N
XLogP2.03
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic 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

(2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid
CID 11823394
tert-butyl 2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 5256418
ethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate
CID 86743096
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 56992389
benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 19011458
tert-butyl 2-(2-phenylmethoxycarbonylhydrazinyl)acetate
CID 14182511
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 71052828
(2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 87094408
4-[[3-carboxy-3-(phenylmethoxycarbonylamino)butyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 101043485
ethyl 3,3,3-trifluoro-2-(4-methylanilino)-2-(phenylmethoxycarbonylamino)propanoate
CID 3654902
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;zinc
CID 59740969

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid (CID 140575270) is (2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid is CCOC(=O)[C@](CC(=O)OC(C)(C)C)(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is LHPODJJNDBQLDJ-LJQANCHMSA-N. The full InChI is InChI=1S/C19H25NO8/c1-5-26-16(24)19(15(22)23,11-14(21)28-18(2,3)4)20-17(25)27-12-13-9-7-6-8-10-13/h6-10H,5,11-12H2,1-4H3,(H,20,25)(H,22,23)/t19-/m1/s1.
What are the key properties of (2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
(2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 395.41 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 140575270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).