2-(2-carboxy-2-formamidoethyl)sulfanylpentanoic acid

C9H15NO5S — CID 83042092

IUPAC2-(2-carboxy-2-formamidoethyl)sulfanylpentanoic acid
SMILESCCCC(SCC(NC=O)C(=O)O)C(=O)O
InChIInChI=1S/C9H15NO5S/c1-2-3-7(9(14)15)16-4-6(8(12)13)10-5-11/h5-7H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyHBVWAPDNEGMQLH-UHFFFAOYSA-N
MW249.29 g/mol
LogP0.17
Rot. Bonds9

About 2-(2-carboxy-2-formamidoethyl)sulfanylpentanoic acid

2-(2-carboxy-2-formamidoethyl)sulfanylpentanoic acid (PubChem CID 83042092) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-(2-carboxy-2-formamidoethyl)sulfanylpentanoic acid.

Molecular Properties

Compound Name2-(2-carboxy-2-formamidoethyl)sulfanylpentanoic acid
PubChem CID83042092
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name2-(2-carboxy-2-formamidoethyl)sulfanylpentanoic acid
SMILESCCCC(SCC(NC=O)C(=O)O)C(=O)O
InChIInChI=1S/C9H15NO5S/c1-2-3-7(9(14)15)16-4-6(8(12)13)10-5-11/h5-7H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyHBVWAPDNEGMQLH-UHFFFAOYSA-N
XLogP0.17
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-carboxy-2-formamidoethyl)sulfanylbutanoic acid
CID 64663169
3-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-2-formamidopropanoic acid
CID 64663170
(2R)-2-ethylsulfanylpentanoic acid
CID 1201456
2-(2-amino-3-methoxy-3-oxopropyl)sulfanylpentanoic acid
CID 83040640
2-[2-(diethylamino)ethylsulfanyl]pentanoic acid
CID 83038190
2-formamidopentanedioic acid;2-(methylamino)hexanoic acid
CID 142524099
ethane;2-formamidopentanedioic acid;2-(methylamino)hexanoic acid
CID 142524077
3-ethoxy-2-formamidopropanoic acid
CID 81079931
2-formamido-3-[(1-hydroxycyclopentyl)methylsulfanyl]propanoic acid
CID 65212646
(2S)-3-cyclopropyl-2-formamidopropanoic acid
CID 130520889
4-(3,3-diethoxypropylsulfanyl)-2-formamidobutanoic acid
CID 81094819
2-formamido-4-(4-methylcyclohexyl)sulfanylbutanoic acid
CID 64749299

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxy-2-formamidoethyl)sulfanylpentanoic acid?
The IUPAC name of 2-(2-carboxy-2-formamidoethyl)sulfanylpentanoic acid (CID 83042092) is 2-(2-carboxy-2-formamidoethyl)sulfanylpentanoic acid.
What is the SMILES notation for 2-(2-carboxy-2-formamidoethyl)sulfanylpentanoic acid?
The canonical SMILES for 2-(2-carboxy-2-formamidoethyl)sulfanylpentanoic acid is CCCC(SCC(NC=O)C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-carboxy-2-formamidoethyl)sulfanylpentanoic acid?
The InChIKey is HBVWAPDNEGMQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-2-3-7(9(14)15)16-4-6(8(12)13)10-5-11/h5-7H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 2-(2-carboxy-2-formamidoethyl)sulfanylpentanoic acid?
2-(2-carboxy-2-formamidoethyl)sulfanylpentanoic acid has a molecular weight of 249.29 g/mol, XLogP of 0.17, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxy-2-formamidoethyl)sulfanylpentanoic acid is sourced from PubChem (CID 83042092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).