3-(but-3-ynylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid

C9H14N2O4 — CID 66175324

IUPAC3-(but-3-ynylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
SMILESC#CCCNC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C9H14N2O4/c1-3-4-5-10-8(14)11-6-9(2,15)7(12)13/h1,15H,4-6H2,2H3,(H,12,13)(H2,10,11,14)
InChIKeyVIVKCVPEAXMSLQ-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.86
Rot. Bonds5

About 3-(but-3-ynylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid

3-(but-3-ynylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid (PubChem CID 66175324) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-(but-3-ynylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(but-3-ynylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
PubChem CID66175324
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name3-(but-3-ynylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
SMILESC#CCCNC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C9H14N2O4/c1-3-4-5-10-8(14)11-6-9(2,15)7(12)13/h1,15H,4-6H2,2H3,(H,12,13)(H2,10,11,14)
InChIKeyVIVKCVPEAXMSLQ-UHFFFAOYSA-N
XLogP-0.86
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

1,3-bis(but-3-ynyl)urea
CID 21388713
2-hydroxy-2-methyl-3-(2-methylbut-3-yn-2-ylcarbamoylamino)propanoic acid
CID 66175118
3-[3-(ethylamino)propylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66177839
2-hydroxy-2-methyl-3-(prop-2-ynoylamino)propanoic acid
CID 66173410
2-hydroxy-3-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-methylpropanoic acid
CID 66175532
2-hydroxy-2-methyl-3-(prop-2-ynylamino)propanoic acid
CID 104643565
2-hydroxy-3-[(2-methoxy-2-oxoethyl)carbamoylamino]-2-methylpropanoic acid
CID 66173456
2-hydroxy-2-methyl-3-[[2-(prop-2-ynylamino)acetyl]amino]propanoic acid
CID 79271263
3-(3-butoxypropylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
CID 113481168
2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 66174172
3-hydroxy-3-methyl-4-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid
CID 114187991
2-hydroxy-2-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]propanoic acid
CID 66176562

Frequently Asked Questions

What is the IUPAC name of 3-(but-3-ynylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-(but-3-ynylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid (CID 66175324) is 3-(but-3-ynylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-(but-3-ynylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-(but-3-ynylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid is C#CCCNC(=O)NCC(C)(O)C(=O)O.
What is the InChIKey of 3-(but-3-ynylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid?
The InChIKey is VIVKCVPEAXMSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-3-4-5-10-8(14)11-6-9(2,15)7(12)13/h1,15H,4-6H2,2H3,(H,12,13)(H2,10,11,14).
What are the key properties of 3-(but-3-ynylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid?
3-(but-3-ynylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid has a molecular weight of 214.22 g/mol, XLogP of -0.86, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-3-ynylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66175324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).