2-[[2-(pentanoylamino)-3-sulfanylpropanoyl]amino]acetic acid

C10H18N2O4S — CID 163263945

IUPAC2-[[2-(pentanoylamino)-3-sulfanylpropanoyl]amino]acetic acid
SMILESCCCCC(=O)NC(CS)C(=O)NCC(=O)O
InChIInChI=1S/C10H18N2O4S/c1-2-3-4-8(13)12-7(6-17)10(16)11-5-9(14)15/h7,17H,2-6H2,1H3,(H,11,16)(H,12,13)(H,14,15)
InChIKeyLVDMFQZRWSSDCT-UHFFFAOYSA-N
MW262.33 g/mol
LogP-0.21
Rot. Bonds8

About 2-[[2-(pentanoylamino)-3-sulfanylpropanoyl]amino]acetic acid

2-[[2-(pentanoylamino)-3-sulfanylpropanoyl]amino]acetic acid (PubChem CID 163263945) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[[2-(pentanoylamino)-3-sulfanylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(pentanoylamino)-3-sulfanylpropanoyl]amino]acetic acid
PubChem CID163263945
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name2-[[2-(pentanoylamino)-3-sulfanylpropanoyl]amino]acetic acid
SMILESCCCCC(=O)NC(CS)C(=O)NCC(=O)O
InChIInChI=1S/C10H18N2O4S/c1-2-3-4-8(13)12-7(6-17)10(16)11-5-9(14)15/h7,17H,2-6H2,1H3,(H,11,16)(H,12,13)(H,14,15)
InChIKeyLVDMFQZRWSSDCT-UHFFFAOYSA-N
XLogP-0.21
TPSA95.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 14128697
(2S)-2-amino-6-[[(2R)-1-(carboxymethyl(15N)amino)-1-oxo-3-sulfanyl(313C)propan-2-yl]amino]-6-oxohexanoic acid
CID 23254425
N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide
CID 155935614
2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid
CID 101117017
(2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid
CID 171116750
5-[[1-[[2-(methylaminomethylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 129191219
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane
CID 145181639
dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid
CID 157493011
(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(3-hydroxypropanoylamino)-5-oxopentanoic acid
CID 144756136
bismuth tris((2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)
CID 10235501
CID 157487593
CID 157487593
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;λ2-plumbane
CID 173038882

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(pentanoylamino)-3-sulfanylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-(pentanoylamino)-3-sulfanylpropanoyl]amino]acetic acid (CID 163263945) is 2-[[2-(pentanoylamino)-3-sulfanylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(pentanoylamino)-3-sulfanylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(pentanoylamino)-3-sulfanylpropanoyl]amino]acetic acid is CCCCC(=O)NC(CS)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-(pentanoylamino)-3-sulfanylpropanoyl]amino]acetic acid?
The InChIKey is LVDMFQZRWSSDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-2-3-4-8(13)12-7(6-17)10(16)11-5-9(14)15/h7,17H,2-6H2,1H3,(H,11,16)(H,12,13)(H,14,15).
What are the key properties of 2-[[2-(pentanoylamino)-3-sulfanylpropanoyl]amino]acetic acid?
2-[[2-(pentanoylamino)-3-sulfanylpropanoyl]amino]acetic acid has a molecular weight of 262.33 g/mol, XLogP of -0.21, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(pentanoylamino)-3-sulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 163263945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).