2-[[(2S)-4-amino-1-iodosulfanylpyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

C17H23IN4O5S — CID 143171024

IUPAC2-[[(2S)-4-amino-1-iodosulfanylpyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(CC(NC(=O)[C@@H]2CC(N)CN2SI)C(=O)O)cc1
InChIInChI=1S/C17H23IN4O5S/c1-21(2)17(26)27-12-5-3-10(4-6-12)7-13(16(24)25)20-15(23)14-8-11(19)9-22(14)28-18/h3-6,11,13-14H,7-9,19H2,1-2H3,(H,20,23)(H,24,25)/t11?,13?,14-/m0/s1
InChIKeyINXSQKZKPYAAAA-UBHUBRDASA-N
MW522.37 g/mol
LogP1.26
Rot. Bonds7

About 2-[[(2S)-4-amino-1-iodosulfanylpyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

2-[[(2S)-4-amino-1-iodosulfanylpyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 143171024) has the molecular formula C17H23IN4O5S and a molecular weight of 522.37 g/mol. Its IUPAC name is 2-[[(2S)-4-amino-1-iodosulfanylpyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-4-amino-1-iodosulfanylpyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
PubChem CID143171024
Molecular FormulaC17H23IN4O5S
Molecular Weight522.37 g/mol
Exact Mass522.04
IUPAC Name2-[[(2S)-4-amino-1-iodosulfanylpyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(CC(NC(=O)[C@@H]2CC(N)CN2SI)C(=O)O)cc1
InChIInChI=1S/C17H23IN4O5S/c1-21(2)17(26)27-12-5-3-10(4-6-12)7-13(16(24)25)20-15(23)14-8-11(19)9-22(14)28-18/h3-6,11,13-14H,7-9,19H2,1-2H3,(H,20,23)(H,24,25)/t11?,13?,14-/m0/s1
InChIKeyINXSQKZKPYAAAA-UBHUBRDASA-N
XLogP1.26
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.37
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(cyclohexanecarbonylamino)-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 142014823
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 21349554
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901196
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901105
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(2-oxo-1-phenylmethoxycarbonylimidazolidine-4-carbonyl)amino]propanoic acid
CID 70080019
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-morpholin-4-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901118
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
CID 11455617
2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22386449
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901114
(2S)-2-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidine-5-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 15922375
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]propanoate
CID 10257862
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]propanoate
CID 12043822

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-amino-1-iodosulfanylpyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The IUPAC name of 2-[[(2S)-4-amino-1-iodosulfanylpyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 143171024) is 2-[[(2S)-4-amino-1-iodosulfanylpyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[[(2S)-4-amino-1-iodosulfanylpyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The canonical SMILES for 2-[[(2S)-4-amino-1-iodosulfanylpyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is CN(C)C(=O)Oc1ccc(CC(NC(=O)[C@@H]2CC(N)CN2SI)C(=O)O)cc1.
What is the InChIKey of 2-[[(2S)-4-amino-1-iodosulfanylpyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The InChIKey is INXSQKZKPYAAAA-UBHUBRDASA-N. The full InChI is InChI=1S/C17H23IN4O5S/c1-21(2)17(26)27-12-5-3-10(4-6-12)7-13(16(24)25)20-15(23)14-8-11(19)9-22(14)28-18/h3-6,11,13-14H,7-9,19H2,1-2H3,(H,20,23)(H,24,25)/t11?,13?,14-/m0/s1.
What are the key properties of 2-[[(2S)-4-amino-1-iodosulfanylpyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
2-[[(2S)-4-amino-1-iodosulfanylpyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 522.37 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-amino-1-iodosulfanylpyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 143171024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).