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

C9H14N2O3 — CID 61192933

IUPAC2-[propan-2-yl(prop-2-ynylcarbamoyl)amino]acetic acid
SMILESC#CCNC(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C9H14N2O3/c1-4-5-10-9(14)11(7(2)3)6-8(12)13/h1,7H,5-6H2,2-3H3,(H,10,14)(H,12,13)
InChIKeySCJOGMRNIITZOV-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.12
Rot. Bonds4

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

2-[propan-2-yl(prop-2-ynylcarbamoyl)amino]acetic acid (PubChem CID 61192933) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-[propan-2-yl(prop-2-ynylcarbamoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[propan-2-yl(prop-2-ynylcarbamoyl)amino]acetic acid
PubChem CID61192933
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2-[propan-2-yl(prop-2-ynylcarbamoyl)amino]acetic acid
SMILESC#CCNC(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C9H14N2O3/c1-4-5-10-9(14)11(7(2)3)6-8(12)13/h1,7H,5-6H2,2-3H3,(H,10,14)(H,12,13)
InChIKeySCJOGMRNIITZOV-UHFFFAOYSA-N
XLogP0.12
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[pent-3-ynylcarbamoyl(propan-2-yl)amino]acetic acid
CID 116644748
1-[[(1S,2R)-2-methylcyclopropyl]methyl]-1-propan-2-yl-3-prop-2-ynylurea
CID 95782080
1-methyl-1-propan-2-yl-3-prop-2-ynylurea
CID 130917729
2-[hex-1-yn-3-ylcarbamoyl(propan-2-yl)amino]acetic acid
CID 106232378
2-[propan-2-yl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid
CID 62992655
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-[(4-methylcyclohexyl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 55174095
2-[[2-(methanesulfonamido)-2-methylpropyl]carbamoyl-propan-2-ylamino]acetic acid
CID 63860059
2-[tert-butyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]acetic acid
CID 79269384
2-[2-(2-methylprop-2-enoxy)ethylcarbamoyl-propan-2-ylamino]acetic acid
CID 114469269
2-[3-ethylpentan-2-ylcarbamoyl(propan-2-yl)amino]acetic acid
CID 63843747

Frequently Asked Questions

What is the IUPAC name of 2-[propan-2-yl(prop-2-ynylcarbamoyl)amino]acetic acid?
The IUPAC name of 2-[propan-2-yl(prop-2-ynylcarbamoyl)amino]acetic acid (CID 61192933) is 2-[propan-2-yl(prop-2-ynylcarbamoyl)amino]acetic acid.
What is the SMILES notation for 2-[propan-2-yl(prop-2-ynylcarbamoyl)amino]acetic acid?
The canonical SMILES for 2-[propan-2-yl(prop-2-ynylcarbamoyl)amino]acetic acid is C#CCNC(=O)N(CC(=O)O)C(C)C.
What is the InChIKey of 2-[propan-2-yl(prop-2-ynylcarbamoyl)amino]acetic acid?
The InChIKey is SCJOGMRNIITZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-4-5-10-9(14)11(7(2)3)6-8(12)13/h1,7H,5-6H2,2-3H3,(H,10,14)(H,12,13).
What are the key properties of 2-[propan-2-yl(prop-2-ynylcarbamoyl)amino]acetic acid?
2-[propan-2-yl(prop-2-ynylcarbamoyl)amino]acetic acid has a molecular weight of 198.22 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propan-2-yl(prop-2-ynylcarbamoyl)amino]acetic acid is sourced from PubChem (CID 61192933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).