(2S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid

C13H25N3O4S — CID 10267955

IUPAC(2S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCSCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H25N3O4S/c1-8(2)6-10(13(19)20)16-11(17)7-15-12(18)9(14)4-5-21-3/h8-10H,4-7,14H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1
InChIKeyMYAPQOBHGWJZOM-UWVGGRQHSA-N
MW319.43 g/mol
LogP-0.20
Rot. Bonds10

About (2S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 10267955) has the molecular formula C13H25N3O4S and a molecular weight of 319.43 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID10267955
Molecular FormulaC13H25N3O4S
Molecular Weight319.43 g/mol
Exact Mass319.16
IUPAC Name(2S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCSCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H25N3O4S/c1-8(2)6-10(13(19)20)16-11(17)7-15-12(18)9(14)4-5-21-3/h8-10H,4-7,14H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1
InChIKeyMYAPQOBHGWJZOM-UWVGGRQHSA-N
XLogP-0.20
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 10267955) is (2S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid is CSCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is MYAPQOBHGWJZOM-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H25N3O4S/c1-8(2)6-10(13(19)20)16-11(17)7-15-12(18)9(14)4-5-21-3/h8-10H,4-7,14H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 319.43 g/mol, XLogP of -0.20, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10267955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).