2-(but-2-ynylcarbamoylamino)-2-(furan-2-yl)propanoic acid

C12H14N2O4 — CID 62310733

IUPAC2-(but-2-ynylcarbamoylamino)-2-(furan-2-yl)propanoic acid
SMILESCC#CCNC(=O)NC(C)(C(=O)O)c1ccco1
InChIInChI=1S/C12H14N2O4/c1-3-4-7-13-11(17)14-12(2,10(15)16)9-6-5-8-18-9/h5-6,8H,7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyICQSYPNRXQDNAK-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.90
Rot. Bonds4

About 2-(but-2-ynylcarbamoylamino)-2-(furan-2-yl)propanoic acid

2-(but-2-ynylcarbamoylamino)-2-(furan-2-yl)propanoic acid (PubChem CID 62310733) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-(but-2-ynylcarbamoylamino)-2-(furan-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(but-2-ynylcarbamoylamino)-2-(furan-2-yl)propanoic acid
PubChem CID62310733
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-(but-2-ynylcarbamoylamino)-2-(furan-2-yl)propanoic acid
SMILESCC#CCNC(=O)NC(C)(C(=O)O)c1ccco1
InChIInChI=1S/C12H14N2O4/c1-3-4-7-13-11(17)14-12(2,10(15)16)9-6-5-8-18-9/h5-6,8H,7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyICQSYPNRXQDNAK-UHFFFAOYSA-N
XLogP0.90
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(furan-2-yl)-2-(2-methylidenebutylcarbamoylamino)propanoic acid
CID 66045441
2-(furan-2-yl)-2-(2-propoxyethylcarbamoylamino)propanoic acid
CID 106450975
(2S)-2-[(2,5-dimethylphenyl)methylcarbamoylamino]-2-(furan-2-yl)propanoic acid
CID 95151928
2-(furan-2-yl)-2-methoxypropanoic acid
CID 83827168
2-(furan-2-yl)-2-(methoxyamino)propanamide
CID 142650613
N-pent-3-ynylfuran-2-carboxamide
CID 115977286
1-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2,2,2-trifluoroethyl)urea
CID 111474174
2-bromo-N-[2-(furan-2-yl)propan-2-yl]acetamide
CID 82109974
2-acetamido-2-(furan-2-yl)-3-phenylpropanamide
CID 67833407
N-[2-(furan-2-yl)-2-hydroxypropyl]benzamide
CID 111482452
1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-(3-phenylpropyl)urea
CID 95983781
2-fluoro-2-(furan-2-yl)propanedioic acid
CID 139618699

Frequently Asked Questions

What is the IUPAC name of 2-(but-2-ynylcarbamoylamino)-2-(furan-2-yl)propanoic acid?
The IUPAC name of 2-(but-2-ynylcarbamoylamino)-2-(furan-2-yl)propanoic acid (CID 62310733) is 2-(but-2-ynylcarbamoylamino)-2-(furan-2-yl)propanoic acid.
What is the SMILES notation for 2-(but-2-ynylcarbamoylamino)-2-(furan-2-yl)propanoic acid?
The canonical SMILES for 2-(but-2-ynylcarbamoylamino)-2-(furan-2-yl)propanoic acid is CC#CCNC(=O)NC(C)(C(=O)O)c1ccco1.
What is the InChIKey of 2-(but-2-ynylcarbamoylamino)-2-(furan-2-yl)propanoic acid?
The InChIKey is ICQSYPNRXQDNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-3-4-7-13-11(17)14-12(2,10(15)16)9-6-5-8-18-9/h5-6,8H,7H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-(but-2-ynylcarbamoylamino)-2-(furan-2-yl)propanoic acid?
2-(but-2-ynylcarbamoylamino)-2-(furan-2-yl)propanoic acid has a molecular weight of 250.25 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-2-ynylcarbamoylamino)-2-(furan-2-yl)propanoic acid is sourced from PubChem (CID 62310733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).