2-[13-(methylsulfonylcarbamoylamino)tridecanoylamino]-5-oxopentanoic acid

C20H37N3O7S — CID 130251158

IUPAC2-[13-(methylsulfonylcarbamoylamino)tridecanoylamino]-5-oxopentanoic acid
SMILESCS(=O)(=O)NC(=O)NCCCCCCCCCCCCC(=O)NC(CCC=O)C(=O)O
InChIInChI=1S/C20H37N3O7S/c1-31(29,30)23-20(28)21-15-11-9-7-5-3-2-4-6-8-10-14-18(25)22-17(19(26)27)13-12-16-24/h16-17H,2-15H2,1H3,(H,22,25)(H,26,27)(H2,21,23,28)
InChIKeyFAJAQVQAKREJTK-UHFFFAOYSA-N
MW463.60 g/mol
LogP2.08
Rot. Bonds19

About 2-[13-(methylsulfonylcarbamoylamino)tridecanoylamino]-5-oxopentanoic acid

2-[13-(methylsulfonylcarbamoylamino)tridecanoylamino]-5-oxopentanoic acid (PubChem CID 130251158) has the molecular formula C20H37N3O7S and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-[13-(methylsulfonylcarbamoylamino)tridecanoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[13-(methylsulfonylcarbamoylamino)tridecanoylamino]-5-oxopentanoic acid
PubChem CID130251158
Molecular FormulaC20H37N3O7S
Molecular Weight463.60 g/mol
Exact Mass463.24
IUPAC Name2-[13-(methylsulfonylcarbamoylamino)tridecanoylamino]-5-oxopentanoic acid
SMILESCS(=O)(=O)NC(=O)NCCCCCCCCCCCCC(=O)NC(CCC=O)C(=O)O
InChIInChI=1S/C20H37N3O7S/c1-31(29,30)23-20(28)21-15-11-9-7-5-3-2-4-6-8-10-14-18(25)22-17(19(26)27)13-12-16-24/h16-17H,2-15H2,1H3,(H,22,25)(H,26,27)(H2,21,23,28)
InChIKeyFAJAQVQAKREJTK-UHFFFAOYSA-N
XLogP2.08
TPSA158.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(butanoylamino)-5-oxopentanoic acid
CID 174872507
2-(butanoylamino)-5-oxopentanoic acid
CID 123955857
2-(18-oxooctadecanoylamino)pentanoic acid
CID 123209154
8-[3-[4-[3-[[4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid
CID 173042573
(2S)-4-hydroxy-2-(7-oxoheptanoylamino)butanoic acid
CID 91574406
(2S)-2-acetamido-5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 134482695
10-[2-[2-[2-[2-[3-[(1-carboxy-4-oxobutyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-10-oxodecanoic acid
CID 173088975
N-(2,6-dioxohexan-3-yl)-6-(sulfanylamino)hexanamide
CID 166964447
2-(6-acetamidohexanoylamino)pentanedioic acid
CID 60830462
4-formamido-2-(pentanoylamino)butanoic acid
CID 57320299
2-(6-acetamidohexanoylamino)hexanoic acid
CID 43469673
2,6-bis(6-hydroxyhexanoylamino)hexanoic acid
CID 132936329

Frequently Asked Questions

What is the IUPAC name of 2-[13-(methylsulfonylcarbamoylamino)tridecanoylamino]-5-oxopentanoic acid?
The IUPAC name of 2-[13-(methylsulfonylcarbamoylamino)tridecanoylamino]-5-oxopentanoic acid (CID 130251158) is 2-[13-(methylsulfonylcarbamoylamino)tridecanoylamino]-5-oxopentanoic acid.
What is the SMILES notation for 2-[13-(methylsulfonylcarbamoylamino)tridecanoylamino]-5-oxopentanoic acid?
The canonical SMILES for 2-[13-(methylsulfonylcarbamoylamino)tridecanoylamino]-5-oxopentanoic acid is CS(=O)(=O)NC(=O)NCCCCCCCCCCCCC(=O)NC(CCC=O)C(=O)O.
What is the InChIKey of 2-[13-(methylsulfonylcarbamoylamino)tridecanoylamino]-5-oxopentanoic acid?
The InChIKey is FAJAQVQAKREJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O7S/c1-31(29,30)23-20(28)21-15-11-9-7-5-3-2-4-6-8-10-14-18(25)22-17(19(26)27)13-12-16-24/h16-17H,2-15H2,1H3,(H,22,25)(H,26,27)(H2,21,23,28).
What are the key properties of 2-[13-(methylsulfonylcarbamoylamino)tridecanoylamino]-5-oxopentanoic acid?
2-[13-(methylsulfonylcarbamoylamino)tridecanoylamino]-5-oxopentanoic acid has a molecular weight of 463.60 g/mol, XLogP of 2.08, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-(methylsulfonylcarbamoylamino)tridecanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 130251158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).