2-[5-(2-aminopent-4-ynoylamino)-2-pyridinyl]acetic acid

C12H13N3O3 — CID 107341014

IUPAC2-[5-(2-aminopent-4-ynoylamino)-2-pyridinyl]acetic acid
SMILESC#CCC(N)C(=O)Nc1ccc(CC(=O)O)nc1
InChIInChI=1S/C12H13N3O3/c1-2-3-10(13)12(18)15-9-5-4-8(14-7-9)6-11(16)17/h1,4-5,7,10H,3,6,13H2,(H,15,18)(H,16,17)
InChIKeyBVWJBMYVZIMUIL-UHFFFAOYSA-N
MW247.25 g/mol
LogP-0.00
Rot. Bonds5

About 2-[5-(2-aminopent-4-ynoylamino)-2-pyridinyl]acetic acid

2-[5-(2-aminopent-4-ynoylamino)-2-pyridinyl]acetic acid (PubChem CID 107341014) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[5-(2-aminopent-4-ynoylamino)-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-(2-aminopent-4-ynoylamino)-2-pyridinyl]acetic acid
PubChem CID107341014
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-[5-(2-aminopent-4-ynoylamino)-2-pyridinyl]acetic acid
SMILESC#CCC(N)C(=O)Nc1ccc(CC(=O)O)nc1
InChIInChI=1S/C12H13N3O3/c1-2-3-10(13)12(18)15-9-5-4-8(14-7-9)6-11(16)17/h1,4-5,7,10H,3,6,13H2,(H,15,18)(H,16,17)
InChIKeyBVWJBMYVZIMUIL-UHFFFAOYSA-N
XLogP-0.00
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(2-aminopropanoylamino)-2-pyridinyl]acetic acid
CID 107341028
2-[5-[[(2R)-2-amino-2-phenylacetyl]amino]-2-pyridinyl]acetic acid
CID 107341049
2-[5-(carbamoylamino)-2-pyridinyl]acetic acid
CID 107339512
2-[5-[(2-amino-2-thiophen-2-ylacetyl)amino]-2-pyridinyl]acetic acid
CID 107340921
2-[5-(2-methoxypropanoylamino)-2-pyridinyl]acetic acid
CID 107339238
2-[5-(azocane-1-carbonylamino)-2-pyridinyl]acetic acid
CID 107340448
2-[5-[(2-acetamido-3-methylbutanoyl)amino]-2-pyridinyl]acetic acid
CID 107339173
2-[5-(ethoxycarbonylamino)-2-pyridinyl]acetic acid
CID 107339556
2-[5-(dimethylcarbamoylamino)-2-pyridinyl]acetic acid
CID 107339518
2-[5-[[2-(4-aminophenyl)acetyl]amino]-2-pyridinyl]acetic acid
CID 107340926
2-[5-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-pyridinyl]acetic acid
CID 107340628
2-amino-N-(5-methyl-3-pyridinyl)pent-4-ynamide
CID 107585441

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-aminopent-4-ynoylamino)-2-pyridinyl]acetic acid?
The IUPAC name of 2-[5-(2-aminopent-4-ynoylamino)-2-pyridinyl]acetic acid (CID 107341014) is 2-[5-(2-aminopent-4-ynoylamino)-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-(2-aminopent-4-ynoylamino)-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-(2-aminopent-4-ynoylamino)-2-pyridinyl]acetic acid is C#CCC(N)C(=O)Nc1ccc(CC(=O)O)nc1.
What is the InChIKey of 2-[5-(2-aminopent-4-ynoylamino)-2-pyridinyl]acetic acid?
The InChIKey is BVWJBMYVZIMUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-3-10(13)12(18)15-9-5-4-8(14-7-9)6-11(16)17/h1,4-5,7,10H,3,6,13H2,(H,15,18)(H,16,17).
What are the key properties of 2-[5-(2-aminopent-4-ynoylamino)-2-pyridinyl]acetic acid?
2-[5-(2-aminopent-4-ynoylamino)-2-pyridinyl]acetic acid has a molecular weight of 247.25 g/mol, XLogP of -0.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-aminopent-4-ynoylamino)-2-pyridinyl]acetic acid is sourced from PubChem (CID 107341014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).