(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

C16H29N3O4S — CID 122209487

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C16H29N3O4S/c1-10(2)9-12(16(22)23)18-14(20)13-5-4-7-19(13)15(21)11(17)6-8-24-3/h10-13H,4-9,17H2,1-3H3,(H,18,20)(H,22,23)/t11-,12-,13-/m0/s1
InChIKeyYLDSJJOGQNEQJK-AVGNSLFASA-N
MW359.49 g/mol
LogP0.67
Rot. Bonds9

About (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 122209487) has the molecular formula C16H29N3O4S and a molecular weight of 359.49 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
PubChem CID122209487
Molecular FormulaC16H29N3O4S
Molecular Weight359.49 g/mol
Exact Mass359.19
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C16H29N3O4S/c1-10(2)9-12(16(22)23)18-14(20)13-5-4-7-19(13)15(21)11(17)6-8-24-3/h10-13H,4-9,17H2,1-3H3,(H,18,20)(H,22,23)/t11-,12-,13-/m0/s1
InChIKeyYLDSJJOGQNEQJK-AVGNSLFASA-N
XLogP0.67
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 122209487) is (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is CSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is YLDSJJOGQNEQJK-AVGNSLFASA-N. The full InChI is InChI=1S/C16H29N3O4S/c1-10(2)9-12(16(22)23)18-14(20)13-5-4-7-19(13)15(21)11(17)6-8-24-3/h10-13H,4-9,17H2,1-3H3,(H,18,20)(H,22,23)/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 359.49 g/mol, XLogP of 0.67, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 122209487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).