(2S)-1-[(2S)-2-[(2-chloro-4-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid

C18H23ClN2O5 — CID 68538731

IUPAC(2S)-1-[(2S)-2-[(2-chloro-4-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)c1ccc(O)cc1Cl)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C18H23ClN2O5/c1-18(2,3)14(16(24)21-8-4-5-13(21)17(25)26)20-15(23)11-7-6-10(22)9-12(11)19/h6-7,9,13-14,22H,4-5,8H2,1-3H3,(H,20,23)(H,25,26)/t13-,14+/m0/s1
InChIKeyFHZODAJGICOLBI-UONOGXRCSA-N
MW382.84 g/mol
LogP2.27
Rot. Bonds4

About (2S)-1-[(2S)-2-[(2-chloro-4-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[(2-chloro-4-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 68538731) has the molecular formula C18H23ClN2O5 and a molecular weight of 382.84 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(2-chloro-4-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(2-chloro-4-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID68538731
Molecular FormulaC18H23ClN2O5
Molecular Weight382.84 g/mol
Exact Mass382.13
IUPAC Name(2S)-1-[(2S)-2-[(2-chloro-4-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)c1ccc(O)cc1Cl)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C18H23ClN2O5/c1-18(2,3)14(16(24)21-8-4-5-13(21)17(25)26)20-15(23)11-7-6-10(22)9-12(11)19/h6-7,9,13-14,22H,4-5,8H2,1-3H3,(H,20,23)(H,25,26)/t13-,14+/m0/s1
InChIKeyFHZODAJGICOLBI-UONOGXRCSA-N
XLogP2.27
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.84
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2S)-2-[(2-chloro-4-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[(2S)-2-[(2-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 68540806
(2S)-1-[(2S)-2-[(3-methoxy-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
CID 68538651
(3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59730854
(2S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 169193921
(2R)-1-[2-[(2,3-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 119372200
(2R)-1-(2-chloro-5-hydroxybenzoyl)piperidine-2-carboxylic acid
CID 106500348
(2S)-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 59730839
(3S)-3-cyano-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 46916204
(2S)-N-[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 59730849
(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]pyrrolidine-2-carboxylic acid
CID 10338222
(Z,3S)-3-[[(2R)-1-[(2R)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-chloro-6-ethoxy-6-oxohex-4-enoic acid
CID 71470445
(2S)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carboxylic acid
CID 10845919

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(2-chloro-4-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[(2-chloro-4-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid (CID 68538731) is (2S)-1-[(2S)-2-[(2-chloro-4-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[(2-chloro-4-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[(2-chloro-4-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid is CC(C)(C)[C@H](NC(=O)c1ccc(O)cc1Cl)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[(2-chloro-4-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FHZODAJGICOLBI-UONOGXRCSA-N. The full InChI is InChI=1S/C18H23ClN2O5/c1-18(2,3)14(16(24)21-8-4-5-13(21)17(25)26)20-15(23)11-7-6-10(22)9-12(11)19/h6-7,9,13-14,22H,4-5,8H2,1-3H3,(H,20,23)(H,25,26)/t13-,14+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(2-chloro-4-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[(2-chloro-4-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 382.84 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(2-chloro-4-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68538731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).