(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid

C19H27ClN2O6 — CID 70069314

IUPAC(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C14H18ClNO4.C5H9NO2/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9;7-5(8)4-2-1-3-6-4/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18);4,6H,1-3H2,(H,7,8)/t11-;4-/m00/s1
InChIKeyRIKUITVAEYJEIK-VXWROMGTSA-N
MW414.89 g/mol
LogP2.68
Rot. Bonds5

About (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid

(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 70069314) has the molecular formula C19H27ClN2O6 and a molecular weight of 414.89 g/mol. Its IUPAC name is (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid
PubChem CID70069314
Molecular FormulaC19H27ClN2O6
Molecular Weight414.89 g/mol
Exact Mass414.16
IUPAC Name(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C14H18ClNO4.C5H9NO2/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9;7-5(8)4-2-1-3-6-4/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18);4,6H,1-3H2,(H,7,8)/t11-;4-/m00/s1
InChIKeyRIKUITVAEYJEIK-VXWROMGTSA-N
XLogP2.68
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic 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

3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 175474758
3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl 2-amino-3-phenylpropanoate;(2S)-pyrrolidine-2-carboxylic acid
CID 175474785
CID 10875795
CID 10875795
(2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155588216
(2S)-3-(4-cyclopropylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172894241
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanoic acid
CID 59658373
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid (CID 70069314) is (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)O.O=C(O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The InChIKey is RIKUITVAEYJEIK-VXWROMGTSA-N. The full InChI is InChI=1S/C14H18ClNO4.C5H9NO2/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9;7-5(8)4-2-1-3-6-4/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18);4,6H,1-3H2,(H,7,8)/t11-;4-/m00/s1.
What are the key properties of (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 414.89 g/mol, XLogP of 2.68, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70069314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).