(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;5-chloro-1H-indole;(2S)-pyrrolidine-2-carboxylic acid

C21H33ClN4O7S — CID 157261066

About (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;5-chloro-1H-indole;(2S)-pyrrolidine-2-carboxylic acid

(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;5-chloro-1H-indole;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 157261066) has the molecular formula C21H33ClN4O7S and a molecular weight of 521.04 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;5-chloro-1H-indole;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;5-chloro-1H-indole;(2S)-pyrrolidine-2-carboxylic acid
• PubChem CID: 157261066
• Molecular Formula: C21H33ClN4O7S
• Molecular Weight: 521.04 g/mol
• Exact Mass: 520.18
• IUPAC Name: (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;5-chloro-1H-indole;(2S)-pyrrolidine-2-carboxylic acid
• SMILES: CSCC[C@H](N)C(=O)O.Clc1ccc2[nH]ccc2c1.N[C@@H](CO)C(=O)O.O=C(O)[C@@H]1CCCN1
• InChI: InChI=1S/C8H6ClN.C5H11NO2S.C5H9NO2.C3H7NO3/c9-7-1-2-8-6(5-7)3-4-10-8;1-9-3-2-4(6)5(7)8;7-5(8)4-2-1-3-6-4;4-2(1-5)3(6)7/h1-5,10H;4H,2-3,6H2,1H3,(H,7,8);4,6H,1-3H2,(H,7,8);2,5H,1,4H2,(H,6,7)/t;2*4-;2-/m.000/s1
• InChIKey: AXLPBCIZVADGHD-IMBDKOQASA-N
• XLogP: 1.19
• TPSA: 211.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.04
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;5-chloro-1H-indole;(2S)-pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;5-chloro-1H-indole;(2S)-pyrrolidine-2-carboxylic acid (CID 157261066) is (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;5-chloro-1H-indole;(2S)-pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;5-chloro-1H-indole;(2S)-pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;5-chloro-1H-indole;(2S)-pyrrolidine-2-carboxylic acid is CSCC[C@H](N)C(=O)O.Clc1ccc2[nH]ccc2c1.N[C@@H](CO)C(=O)O.O=C(O)[C@@H]1CCCN1.

What is the InChIKey of (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;5-chloro-1H-indole;(2S)-pyrrolidine-2-carboxylic acid?

The InChIKey is AXLPBCIZVADGHD-IMBDKOQASA-N. The full InChI is InChI=1S/C8H6ClN.C5H11NO2S.C5H9NO2.C3H7NO3/c9-7-1-2-8-6(5-7)3-4-10-8;1-9-3-2-4(6)5(7)8;7-5(8)4-2-1-3-6-4;4-2(1-5)3(6)7/h1-5,10H;4H,2-3,6H2,1H3,(H,7,8);4,6H,1-3H2,(H,7,8);2,5H,1,4H2,(H,6,7)/t;2*4-;2-/m.000/s1.

What are the key properties of (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;5-chloro-1H-indole;(2S)-pyrrolidine-2-carboxylic acid?

(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;5-chloro-1H-indole;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 521.04 g/mol, XLogP of 1.19, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;5-chloro-1H-indole;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 157261066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).