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

C9H17N3O4S — CID 7010486

IUPAC(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)CNC(=O)CN)C(=O)O
InChIInChI=1S/C9H17N3O4S/c1-17-3-2-6(9(15)16)12-8(14)5-11-7(13)4-10/h6H,2-5,10H2,1H3,(H,11,13)(H,12,14)(H,15,16)/t6-/m0/s1
InChIKeyQPCVIQJVRGXUSA-LURJTMIESA-N
MW263.32 g/mol
LogP-1.62
Rot. Bonds8

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

(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 7010486) has the molecular formula C9H17N3O4S and a molecular weight of 263.32 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID7010486
Molecular FormulaC9H17N3O4S
Molecular Weight263.32 g/mol
Exact Mass263.09
IUPAC Name(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)CNC(=O)CN)C(=O)O
InChIInChI=1S/C9H17N3O4S/c1-17-3-2-6(9(15)16)12-8(14)5-11-7(13)4-10/h6H,2-5,10H2,1H3,(H,11,13)(H,12,14)(H,15,16)/t6-/m0/s1
InChIKeyQPCVIQJVRGXUSA-LURJTMIESA-N
XLogP-1.62
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 7010486) is (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)CNC(=O)CN)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QPCVIQJVRGXUSA-LURJTMIESA-N. The full InChI is InChI=1S/C9H17N3O4S/c1-17-3-2-6(9(15)16)12-8(14)5-11-7(13)4-10/h6H,2-5,10H2,1H3,(H,11,13)(H,12,14)(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 263.32 g/mol, XLogP of -1.62, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 7010486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).