(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid

C10H19N3O4S — CID 145453587

IUPAC(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)CNC(=O)[C@H](C)N)C(=O)O
InChIInChI=1S/C10H19N3O4S/c1-6(11)9(15)12-5-8(14)13-7(10(16)17)3-4-18-2/h6-7H,3-5,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1
InChIKeyCWEAKSWWKHGTRJ-BQBZGAKWSA-N
MW277.35 g/mol
LogP-1.23
Rot. Bonds8

About (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 145453587) has the molecular formula C10H19N3O4S and a molecular weight of 277.35 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID145453587
Molecular FormulaC10H19N3O4S
Molecular Weight277.35 g/mol
Exact Mass277.11
IUPAC Name(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)CNC(=O)[C@H](C)N)C(=O)O
InChIInChI=1S/C10H19N3O4S/c1-6(11)9(15)12-5-8(14)13-7(10(16)17)3-4-18-2/h6-7H,3-5,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1
InChIKeyCWEAKSWWKHGTRJ-BQBZGAKWSA-N
XLogP-1.23
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 5-1.23
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-aminopropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 145453587) is (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)CNC(=O)[C@H](C)N)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is CWEAKSWWKHGTRJ-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H19N3O4S/c1-6(11)9(15)12-5-8(14)13-7(10(16)17)3-4-18-2/h6-7H,3-5,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 277.35 g/mol, XLogP of -1.23, 8 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-aminopropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 145453587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).