2-[5-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-pyridinyl]acetic acid

C14H21N3O3S — CID 107340877

IUPAC2-[5-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-pyridinyl]acetic acid
SMILESCCSCCC(C)NC(=O)Nc1ccc(CC(=O)O)nc1
InChIInChI=1S/C14H21N3O3S/c1-3-21-7-6-10(2)16-14(20)17-12-5-4-11(15-9-12)8-13(18)19/h4-5,9-10H,3,6-8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyIWVLWMYTFGDHSG-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.36
Rot. Bonds8

About 2-[5-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-pyridinyl]acetic acid

2-[5-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-pyridinyl]acetic acid (PubChem CID 107340877) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[5-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-pyridinyl]acetic acid
PubChem CID107340877
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name2-[5-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-pyridinyl]acetic acid
SMILESCCSCCC(C)NC(=O)Nc1ccc(CC(=O)O)nc1
InChIInChI=1S/C14H21N3O3S/c1-3-21-7-6-10(2)16-14(20)17-12-5-4-11(15-9-12)8-13(18)19/h4-5,9-10H,3,6-8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyIWVLWMYTFGDHSG-UHFFFAOYSA-N
XLogP2.36
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[2-(dimethylamino)propylcarbamoylamino]-2-pyridinyl]acetic acid
CID 107340627
2-[5-(2-aminopropanoylamino)-2-pyridinyl]acetic acid
CID 107341028
2-[5-(2-methoxypropanoylamino)-2-pyridinyl]acetic acid
CID 107339238
2-[5-[(2-acetamido-3-methylbutanoyl)amino]-2-pyridinyl]acetic acid
CID 107339173
2-[5-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]-2-pyridinyl]acetic acid
CID 107338905
2-[5-(carbamoylamino)-2-pyridinyl]acetic acid
CID 107339512
2-[5-(ethoxycarbonylamino)-2-pyridinyl]acetic acid
CID 107339556
2-[5-[(6-amino-4-methylhexanoyl)amino]-2-pyridinyl]acetic acid
CID 107341135
2-[5-(piperidin-4-ylcarbamoylamino)-2-pyridinyl]acetic acid
CID 107340537
2-[5-(dimethylcarbamoylamino)-2-pyridinyl]acetic acid
CID 107339518
2-[5-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-pyridinyl]acetic acid
CID 107340628
2-[5-[(3-methylphenyl)carbamoylamino]-2-pyridinyl]acetic acid
CID 107339523

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-pyridinyl]acetic acid?
The IUPAC name of 2-[5-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-pyridinyl]acetic acid (CID 107340877) is 2-[5-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-pyridinyl]acetic acid is CCSCCC(C)NC(=O)Nc1ccc(CC(=O)O)nc1.
What is the InChIKey of 2-[5-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-pyridinyl]acetic acid?
The InChIKey is IWVLWMYTFGDHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-3-21-7-6-10(2)16-14(20)17-12-5-4-11(15-9-12)8-13(18)19/h4-5,9-10H,3,6-8H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[5-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-pyridinyl]acetic acid?
2-[5-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-pyridinyl]acetic acid has a molecular weight of 311.41 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-pyridinyl]acetic acid is sourced from PubChem (CID 107340877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).