(3S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H18F3N3O4S — CID 120950498

IUPAC(3S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCSCCC(NC(N)=O)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H18F3N3O4S/c1-23-3-2-8(17-11(16)22)9(19)18-4-6(10(20)21)7(5-18)12(13,14)15/h6-8H,2-5H2,1H3,(H,20,21)(H3,16,17,22)/t6-,7-,8?/m1/s1
InChIKeyJVCJJWGCPQPNBZ-GCJDJSOWSA-N
MW357.35 g/mol
LogP0.50
Rot. Bonds6

About (3S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950498) has the molecular formula C12H18F3N3O4S and a molecular weight of 357.35 g/mol. Its IUPAC name is (3S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950498
Molecular FormulaC12H18F3N3O4S
Molecular Weight357.35 g/mol
Exact Mass357.10
IUPAC Name(3S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCSCCC(NC(N)=O)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H18F3N3O4S/c1-23-3-2-8(17-11(16)22)9(19)18-4-6(10(20)21)7(5-18)12(13,14)15/h6-8H,2-5H2,1H3,(H,20,21)(H3,16,17,22)/t6-,7-,8?/m1/s1
InChIKeyJVCJJWGCPQPNBZ-GCJDJSOWSA-N
XLogP0.50
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950498) is (3S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CSCCC(NC(N)=O)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JVCJJWGCPQPNBZ-GCJDJSOWSA-N. The full InChI is InChI=1S/C12H18F3N3O4S/c1-23-3-2-8(17-11(16)22)9(19)18-4-6(10(20)21)7(5-18)12(13,14)15/h6-8H,2-5H2,1H3,(H,20,21)(H3,16,17,22)/t6-,7-,8?/m1/s1.
What are the key properties of (3S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 357.35 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).