2-[2-(aminomethyl)pentanoyl-prop-2-ynylamino]acetic acid

C11H18N2O3 — CID 79274102

IUPAC2-[2-(aminomethyl)pentanoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)C(CN)CCC
InChIInChI=1S/C11H18N2O3/c1-3-5-9(7-12)11(16)13(6-4-2)8-10(14)15/h2,9H,3,5-8,12H2,1H3,(H,14,15)
InChIKeyHPDYXUVBUBSRHB-UHFFFAOYSA-N
MW226.28 g/mol
LogP-0.09
Rot. Bonds7

About 2-[2-(aminomethyl)pentanoyl-prop-2-ynylamino]acetic acid

2-[2-(aminomethyl)pentanoyl-prop-2-ynylamino]acetic acid (PubChem CID 79274102) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-[2-(aminomethyl)pentanoyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(aminomethyl)pentanoyl-prop-2-ynylamino]acetic acid
PubChem CID79274102
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name2-[2-(aminomethyl)pentanoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)C(CN)CCC
InChIInChI=1S/C11H18N2O3/c1-3-5-9(7-12)11(16)13(6-4-2)8-10(14)15/h2,9H,3,5-8,12H2,1H3,(H,14,15)
InChIKeyHPDYXUVBUBSRHB-UHFFFAOYSA-N
XLogP-0.09
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[propanoyl(prop-2-ynyl)amino]acetic acid
CID 79280271
2-[(2-aminoacetyl)-prop-2-ynylamino]acetic acid
CID 79275320
2-[(6-amino-4-ethylhexanoyl)-prop-2-ynylamino]acetic acid
CID 79272924
2-[(4-amino-3-methoxybutanoyl)-prop-2-ynylamino]acetic acid
CID 103156185
4-(aminomethyl)hept-1-yn-3-one
CID 116574541
methyl 2-[2-(aminomethyl)pentanoyl-propylamino]acetate
CID 65227489
2-[(2-amino-2-phenylacetyl)-prop-2-ynylamino]acetic acid
CID 79273974
N-nonan-5-yl-2-propyl-N-prop-2-ynylpentanamide
CID 123960626
2-[(2-propan-2-ylsulfanylacetyl)-prop-2-ynylamino]acetic acid
CID 79273312
2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79283739
2-[methylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79273450
2-[[(2S)-2-amino-3-phenylpropanoyl]-prop-2-ynylamino]acetic acid
CID 79274998

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)pentanoyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[2-(aminomethyl)pentanoyl-prop-2-ynylamino]acetic acid (CID 79274102) is 2-[2-(aminomethyl)pentanoyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[2-(aminomethyl)pentanoyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[2-(aminomethyl)pentanoyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)C(CN)CCC.
What is the InChIKey of 2-[2-(aminomethyl)pentanoyl-prop-2-ynylamino]acetic acid?
The InChIKey is HPDYXUVBUBSRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-3-5-9(7-12)11(16)13(6-4-2)8-10(14)15/h2,9H,3,5-8,12H2,1H3,(H,14,15).
What are the key properties of 2-[2-(aminomethyl)pentanoyl-prop-2-ynylamino]acetic acid?
2-[2-(aminomethyl)pentanoyl-prop-2-ynylamino]acetic acid has a molecular weight of 226.28 g/mol, XLogP of -0.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)pentanoyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79274102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).