2-[pent-3-ynylcarbamoyl(propan-2-yl)amino]acetic acid

C11H18N2O3 — CID 116644748

IUPAC2-[pent-3-ynylcarbamoyl(propan-2-yl)amino]acetic acid
SMILESCC#CCCNC(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C11H18N2O3/c1-4-5-6-7-12-11(16)13(9(2)3)8-10(14)15/h9H,6-8H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyAYHUPVKSEVJQHS-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.90
Rot. Bonds5

About 2-[pent-3-ynylcarbamoyl(propan-2-yl)amino]acetic acid

2-[pent-3-ynylcarbamoyl(propan-2-yl)amino]acetic acid (PubChem CID 116644748) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-[pent-3-ynylcarbamoyl(propan-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[pent-3-ynylcarbamoyl(propan-2-yl)amino]acetic acid
PubChem CID116644748
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name2-[pent-3-ynylcarbamoyl(propan-2-yl)amino]acetic acid
SMILESCC#CCCNC(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C11H18N2O3/c1-4-5-6-7-12-11(16)13(9(2)3)8-10(14)15/h9H,6-8H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyAYHUPVKSEVJQHS-UHFFFAOYSA-N
XLogP0.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[propan-2-yl(prop-2-ynylcarbamoyl)amino]acetic acid
CID 61192933
2-[2-[butan-2-yl(methyl)amino]ethylcarbamoyl-propan-2-ylamino]acetic acid
CID 114134222
2-[3-methylsulfinylbutylcarbamoyl(propan-2-yl)amino]acetic acid
CID 113490727
2-[2-(2-methylprop-2-enoxy)ethylcarbamoyl-propan-2-ylamino]acetic acid
CID 114469269
2-[propan-2-yl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid
CID 62992655
1-methyl-3-pent-3-ynylurea
CID 116645214
2-[3-phenoxypropylcarbamoyl(propan-2-yl)amino]acetic acid
CID 62380426
2-[(3-amino-3-oxopropyl)carbamoyl-butan-2-ylamino]acetic acid
CID 61201518
3-(pent-3-ynylamino)butanoic acid
CID 116643865
2-[butan-2-yl(3-methylbutylcarbamoyl)amino]acetic acid
CID 61184230
2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid
CID 63330527
2-[(4-methylcyclohexyl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 55174095

Frequently Asked Questions

What is the IUPAC name of 2-[pent-3-ynylcarbamoyl(propan-2-yl)amino]acetic acid?
The IUPAC name of 2-[pent-3-ynylcarbamoyl(propan-2-yl)amino]acetic acid (CID 116644748) is 2-[pent-3-ynylcarbamoyl(propan-2-yl)amino]acetic acid.
What is the SMILES notation for 2-[pent-3-ynylcarbamoyl(propan-2-yl)amino]acetic acid?
The canonical SMILES for 2-[pent-3-ynylcarbamoyl(propan-2-yl)amino]acetic acid is CC#CCCNC(=O)N(CC(=O)O)C(C)C.
What is the InChIKey of 2-[pent-3-ynylcarbamoyl(propan-2-yl)amino]acetic acid?
The InChIKey is AYHUPVKSEVJQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-4-5-6-7-12-11(16)13(9(2)3)8-10(14)15/h9H,6-8H2,1-3H3,(H,12,16)(H,14,15).
What are the key properties of 2-[pent-3-ynylcarbamoyl(propan-2-yl)amino]acetic acid?
2-[pent-3-ynylcarbamoyl(propan-2-yl)amino]acetic acid has a molecular weight of 226.28 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[pent-3-ynylcarbamoyl(propan-2-yl)amino]acetic acid is sourced from PubChem (CID 116644748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).