2-[[2-(3-oxobutanoylamino)acetyl]amino]-3-sulfanylpropanoic acid

C9H14N2O5S — CID 10563410

IUPAC2-[[2-(3-oxobutanoylamino)acetyl]amino]-3-sulfanylpropanoic acid
SMILESCC(=O)CC(=O)NCC(=O)NC(CS)C(=O)O
InChIInChI=1S/C9H14N2O5S/c1-5(12)2-7(13)10-3-8(14)11-6(4-17)9(15)16/h6,17H,2-4H2,1H3,(H,10,13)(H,11,14)(H,15,16)
InChIKeyANEJKHXWMZEPBK-UHFFFAOYSA-N
MW262.29 g/mol
LogP-1.42
Rot. Bonds7

About 2-[[2-(3-oxobutanoylamino)acetyl]amino]-3-sulfanylpropanoic acid

2-[[2-(3-oxobutanoylamino)acetyl]amino]-3-sulfanylpropanoic acid (PubChem CID 10563410) has the molecular formula C9H14N2O5S and a molecular weight of 262.29 g/mol. Its IUPAC name is 2-[[2-(3-oxobutanoylamino)acetyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(3-oxobutanoylamino)acetyl]amino]-3-sulfanylpropanoic acid
PubChem CID10563410
Molecular FormulaC9H14N2O5S
Molecular Weight262.29 g/mol
Exact Mass262.06
IUPAC Name2-[[2-(3-oxobutanoylamino)acetyl]amino]-3-sulfanylpropanoic acid
SMILESCC(=O)CC(=O)NCC(=O)NC(CS)C(=O)O
InChIInChI=1S/C9H14N2O5S/c1-5(12)2-7(13)10-3-8(14)11-6(4-17)9(15)16/h6,17H,2-4H2,1H3,(H,10,13)(H,11,14)(H,15,16)
InChIKeyANEJKHXWMZEPBK-UHFFFAOYSA-N
XLogP-1.42
TPSA112.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[(2R)-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 175781525
(2S)-5-amino-5-oxo-2-[[2-(3-oxobutanoylamino)acetyl]amino]pentanoic acid
CID 40551281
(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 134824593
(2R)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 175707139
CID 58386233
CID 58386233
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18234318
2-[(2-aminoacetyl)amino]-3-sulfanylpropanoic acid
CID 22342009
(2R)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 175756908
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 18487745
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18491179
(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
CID 71418503

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-oxobutanoylamino)acetyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[[2-(3-oxobutanoylamino)acetyl]amino]-3-sulfanylpropanoic acid (CID 10563410) is 2-[[2-(3-oxobutanoylamino)acetyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[[2-(3-oxobutanoylamino)acetyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[[2-(3-oxobutanoylamino)acetyl]amino]-3-sulfanylpropanoic acid is CC(=O)CC(=O)NCC(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[[2-(3-oxobutanoylamino)acetyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is ANEJKHXWMZEPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O5S/c1-5(12)2-7(13)10-3-8(14)11-6(4-17)9(15)16/h6,17H,2-4H2,1H3,(H,10,13)(H,11,14)(H,15,16).
What are the key properties of 2-[[2-(3-oxobutanoylamino)acetyl]amino]-3-sulfanylpropanoic acid?
2-[[2-(3-oxobutanoylamino)acetyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 262.29 g/mol, XLogP of -1.42, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-oxobutanoylamino)acetyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 10563410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).