(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid

C14H15IN2O4 — CID 168695921

IUPAC(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
SMILESNC(=O)C1CC(=O)N([C@@H](Cc2ccc(I)cc2)C(=O)O)C1
InChIInChI=1S/C14H15IN2O4/c15-10-3-1-8(2-4-10)5-11(14(20)21)17-7-9(13(16)19)6-12(17)18/h1-4,9,11H,5-7H2,(H2,16,19)(H,20,21)/t9?,11-/m0/s1
InChIKeyMEPILGCJOFOXFY-UMJHXOGRSA-N
MW402.19 g/mol
LogP0.62
Rot. Bonds5

About (2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid

(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid (PubChem CID 168695921) has the molecular formula C14H15IN2O4 and a molecular weight of 402.19 g/mol. Its IUPAC name is (2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
PubChem CID168695921
Molecular FormulaC14H15IN2O4
Molecular Weight402.19 g/mol
Exact Mass402.01
IUPAC Name(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
SMILESNC(=O)C1CC(=O)N([C@@H](Cc2ccc(I)cc2)C(=O)O)C1
InChIInChI=1S/C14H15IN2O4/c15-10-3-1-8(2-4-10)5-11(14(20)21)17-7-9(13(16)19)6-12(17)18/h1-4,9,11H,5-7H2,(H2,16,19)(H,20,21)/t9?,11-/m0/s1
InChIKeyMEPILGCJOFOXFY-UMJHXOGRSA-N
XLogP0.62
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.19
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid
CID 168503431
2-(4-ethenyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
CID 168683746
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
CID 168704574
2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid
CID 168674934
(2R)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(2-fluorophenyl)propanoic acid
CID 168695935
(2S)-3-(4-hydroxyphenyl)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168692841
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(1H-imidazol-5-yl)propanoic acid
CID 168695925
(2S)-2-(4-amino-2-oxopyrrolidin-1-yl)-3-(4-chlorophenyl)propanoic acid
CID 168698995
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
CID 168695770
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid
CID 168658961
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-(diaminomethylideneamino)pentanoic acid
CID 168695905
3-(4-chlorophenyl)-2-(4-hydroxy-2-oxopyrrolidin-1-yl)propanoic acid
CID 168701665

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid?
The IUPAC name of (2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid (CID 168695921) is (2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid?
The canonical SMILES for (2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid is NC(=O)C1CC(=O)N([C@@H](Cc2ccc(I)cc2)C(=O)O)C1.
What is the InChIKey of (2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid?
The InChIKey is MEPILGCJOFOXFY-UMJHXOGRSA-N. The full InChI is InChI=1S/C14H15IN2O4/c15-10-3-1-8(2-4-10)5-11(14(20)21)17-7-9(13(16)19)6-12(17)18/h1-4,9,11H,5-7H2,(H2,16,19)(H,20,21)/t9?,11-/m0/s1.
What are the key properties of (2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid?
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid has a molecular weight of 402.19 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid is sourced from PubChem (CID 168695921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).