(2S)-2-[3-(furan-2-yl)prop-2-enoylamino]pentanedioate

C12H11NO6-2 — CID 86740992

IUPAC(2S)-2-[3-(furan-2-yl)prop-2-enoylamino]pentanedioate
SMILESO=C([O-])CC[C@H](NC(=O)C=Cc1ccco1)C(=O)[O-]
InChIInChI=1S/C12H13NO6/c14-10(5-3-8-2-1-7-19-8)13-9(12(17)18)4-6-11(15)16/h1-3,5,7,9H,4,6H2,(H,13,14)(H,15,16)(H,17,18)/p-2/t9-/m0/s1
InChIKeyQATSOYORWOICJB-VIFPVBQESA-L
MW265.22 g/mol
LogP-1.94
Rot. Bonds7

About (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]pentanedioate

(2S)-2-[3-(furan-2-yl)prop-2-enoylamino]pentanedioate (PubChem CID 86740992) has the molecular formula C12H11NO6-2 and a molecular weight of 265.22 g/mol. Its IUPAC name is (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]pentanedioate.

Molecular Properties

Compound Name(2S)-2-[3-(furan-2-yl)prop-2-enoylamino]pentanedioate
PubChem CID86740992
Molecular FormulaC12H11NO6-2
Molecular Weight265.22 g/mol
Exact Mass265.06
IUPAC Name(2S)-2-[3-(furan-2-yl)prop-2-enoylamino]pentanedioate
SMILESO=C([O-])CC[C@H](NC(=O)C=Cc1ccco1)C(=O)[O-]
InChIInChI=1S/C12H13NO6/c14-10(5-3-8-2-1-7-19-8)13-9(12(17)18)4-6-11(15)16/h1-3,5,7,9H,4,6H2,(H,13,14)(H,15,16)(H,17,18)/p-2/t9-/m0/s1
InChIKeyQATSOYORWOICJB-VIFPVBQESA-L
XLogP-1.94
TPSA122.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 5-1.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 107564277
3-amino-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-hydroxypropanamide
CID 87750204
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6188146
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N,N'-dipentylpentanediamide
CID 13421042
methyl 2-[3-(furan-2-yl)prop-2-enoylamino]propanoate
CID 60637985
N-benzhydryl-3-(furan-2-yl)prop-2-enamide
CID 880414
(E)-3-(furan-2-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 43416620
(E)-3-(furan-2-yl)-N-(hydroxymethyl)prop-2-enamide
CID 131239465
3-(furan-2-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 75619467
(E)-3-(furan-2-yl)-N-(1-phenylbutyl)prop-2-enamide
CID 16626046
CID 59090942
CID 59090942
(2S)-2-[[(2S)-6-amino-2-[3-(furan-2-yl)prop-2-enoylamino]hexanoyl]amino]propanoic acid
CID 131849077

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]pentanedioate?
The IUPAC name of (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]pentanedioate (CID 86740992) is (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]pentanedioate.
What is the SMILES notation for (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]pentanedioate?
The canonical SMILES for (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]pentanedioate is O=C([O-])CC[C@H](NC(=O)C=Cc1ccco1)C(=O)[O-].
What is the InChIKey of (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]pentanedioate?
The InChIKey is QATSOYORWOICJB-VIFPVBQESA-L. The full InChI is InChI=1S/C12H13NO6/c14-10(5-3-8-2-1-7-19-8)13-9(12(17)18)4-6-11(15)16/h1-3,5,7,9H,4,6H2,(H,13,14)(H,15,16)(H,17,18)/p-2/t9-/m0/s1.
What are the key properties of (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]pentanedioate?
(2S)-2-[3-(furan-2-yl)prop-2-enoylamino]pentanedioate has a molecular weight of 265.22 g/mol, XLogP of -1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]pentanedioate is sourced from PubChem (CID 86740992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).