2-[5-(3,3-dimethylbutylcarbamoylamino)-2-pyridinyl]acetic acid

C14H21N3O3 — CID 107340868

IUPAC2-[5-(3,3-dimethylbutylcarbamoylamino)-2-pyridinyl]acetic acid
SMILESCC(C)(C)CCNC(=O)Nc1ccc(CC(=O)O)nc1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)6-7-15-13(20)17-11-5-4-10(16-9-11)8-12(18)19/h4-5,9H,6-8H2,1-3H3,(H,18,19)(H2,15,17,20)
InChIKeyCGRDDZDWTDJOHB-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.27
Rot. Bonds5

About 2-[5-(3,3-dimethylbutylcarbamoylamino)-2-pyridinyl]acetic acid

2-[5-(3,3-dimethylbutylcarbamoylamino)-2-pyridinyl]acetic acid (PubChem CID 107340868) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[5-(3,3-dimethylbutylcarbamoylamino)-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-(3,3-dimethylbutylcarbamoylamino)-2-pyridinyl]acetic acid
PubChem CID107340868
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-[5-(3,3-dimethylbutylcarbamoylamino)-2-pyridinyl]acetic acid
SMILESCC(C)(C)CCNC(=O)Nc1ccc(CC(=O)O)nc1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)6-7-15-13(20)17-11-5-4-10(16-9-11)8-12(18)19/h4-5,9H,6-8H2,1-3H3,(H,18,19)(H2,15,17,20)
InChIKeyCGRDDZDWTDJOHB-UHFFFAOYSA-N
XLogP2.27
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]-2-pyridinyl]acetic acid
CID 106279156
2-[5-(but-3-enylcarbamoylamino)-2-pyridinyl]acetic acid
CID 107340820
2-[5-[4-(dimethylamino)butylcarbamoylamino]-2-pyridinyl]acetic acid
CID 107340633
2-[5-(2-carbamoyloxyethylcarbamoylamino)-2-pyridinyl]acetic acid
CID 107340802
2-[5-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-pyridinyl]acetic acid
CID 107340628
2-[5-(2,2,3,3-tetrafluoropropylcarbamoylamino)-2-pyridinyl]acetic acid
CID 106295042
2-[5-[2-(dimethylamino)propylcarbamoylamino]-2-pyridinyl]acetic acid
CID 107340627
2-[5-[(4-amino-4-methylpentanoyl)amino]-2-pyridinyl]acetic acid
CID 107341132
2-[5-(carbamoylamino)-2-pyridinyl]acetic acid
CID 107339512
2-[5-(3,5,5-trimethylhexanoylamino)-2-pyridinyl]acetic acid
CID 107338804
2-[5-(1,3-thiazol-2-ylmethylcarbamoylamino)-2-pyridinyl]acetic acid
CID 107340578
2-[5-(dimethylcarbamoylamino)-2-pyridinyl]acetic acid
CID 107339518

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,3-dimethylbutylcarbamoylamino)-2-pyridinyl]acetic acid?
The IUPAC name of 2-[5-(3,3-dimethylbutylcarbamoylamino)-2-pyridinyl]acetic acid (CID 107340868) is 2-[5-(3,3-dimethylbutylcarbamoylamino)-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-(3,3-dimethylbutylcarbamoylamino)-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-(3,3-dimethylbutylcarbamoylamino)-2-pyridinyl]acetic acid is CC(C)(C)CCNC(=O)Nc1ccc(CC(=O)O)nc1.
What is the InChIKey of 2-[5-(3,3-dimethylbutylcarbamoylamino)-2-pyridinyl]acetic acid?
The InChIKey is CGRDDZDWTDJOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-14(2,3)6-7-15-13(20)17-11-5-4-10(16-9-11)8-12(18)19/h4-5,9H,6-8H2,1-3H3,(H,18,19)(H2,15,17,20).
What are the key properties of 2-[5-(3,3-dimethylbutylcarbamoylamino)-2-pyridinyl]acetic acid?
2-[5-(3,3-dimethylbutylcarbamoylamino)-2-pyridinyl]acetic acid has a molecular weight of 279.34 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,3-dimethylbutylcarbamoylamino)-2-pyridinyl]acetic acid is sourced from PubChem (CID 107340868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).