N-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylacetamide

C14H25N3O4S — CID 139517053

IUPACN-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylacetamide
SMILESCO[C@H]1CC(=O)N(CCNC(=O)CSCC(=O)NC(C)C)C1
InChIInChI=1S/C14H25N3O4S/c1-10(2)16-13(19)9-22-8-12(18)15-4-5-17-7-11(21-3)6-14(17)20/h10-11H,4-9H2,1-3H3,(H,15,18)(H,16,19)/t11-/m0/s1
InChIKeyJTWKYNCUEZWEQH-NSHDSACASA-N
MW331.44 g/mol
LogP-0.39
Rot. Bonds9

About N-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylacetamide

N-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylacetamide (PubChem CID 139517053) has the molecular formula C14H25N3O4S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylacetamide
PubChem CID139517053
Molecular FormulaC14H25N3O4S
Molecular Weight331.44 g/mol
Exact Mass331.16
IUPAC NameN-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylacetamide
SMILESCO[C@H]1CC(=O)N(CCNC(=O)CSCC(=O)NC(C)C)C1
InChIInChI=1S/C14H25N3O4S/c1-10(2)16-13(19)9-22-8-12(18)15-4-5-17-7-11(21-3)6-14(17)20/h10-11H,4-9H2,1-3H3,(H,15,18)(H,16,19)/t11-/m0/s1
InChIKeyJTWKYNCUEZWEQH-NSHDSACASA-N
XLogP-0.39
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylacetamide?
The IUPAC name of N-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylacetamide (CID 139517053) is N-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylacetamide.
What is the SMILES notation for N-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylacetamide?
The canonical SMILES for N-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylacetamide is CO[C@H]1CC(=O)N(CCNC(=O)CSCC(=O)NC(C)C)C1.
What is the InChIKey of N-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylacetamide?
The InChIKey is JTWKYNCUEZWEQH-NSHDSACASA-N. The full InChI is InChI=1S/C14H25N3O4S/c1-10(2)16-13(19)9-22-8-12(18)15-4-5-17-7-11(21-3)6-14(17)20/h10-11H,4-9H2,1-3H3,(H,15,18)(H,16,19)/t11-/m0/s1.
What are the key properties of N-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylacetamide?
N-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylacetamide has a molecular weight of 331.44 g/mol, XLogP of -0.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylacetamide is sourced from PubChem (CID 139517053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).