(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid

C12H15NO4 — CID 107564277

IUPAC(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)/C=C/c1ccco1)C(=O)O
InChIInChI=1S/C12H15NO4/c1-2-4-10(12(15)16)13-11(14)7-6-9-5-3-8-17-9/h3,5-8,10H,2,4H2,1H3,(H,13,14)(H,15,16)/b7-6+/t10-/m0/s1
InChIKeyXIGMCAQUNDHUCN-FGEFZZPRSA-N
MW237.26 g/mol
LogP1.66
Rot. Bonds6

About (2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid

(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid (PubChem CID 107564277) has the molecular formula C12H15NO4 and a molecular weight of 237.26 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid
PubChem CID107564277
Molecular FormulaC12H15NO4
Molecular Weight237.26 g/mol
Exact Mass237.10
IUPAC Name(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)/C=C/c1ccco1)C(=O)O
InChIInChI=1S/C12H15NO4/c1-2-4-10(12(15)16)13-11(14)7-6-9-5-3-8-17-9/h3,5-8,10H,2,4H2,1H3,(H,13,14)(H,15,16)/b7-6+/t10-/m0/s1
InChIKeyXIGMCAQUNDHUCN-FGEFZZPRSA-N
XLogP1.66
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(furan-2-yl)-N-(1-phenylbutyl)prop-2-enamide
CID 16626046
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
(E)-3-(furan-2-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 43416620
(2S)-2-[3-(furan-2-yl)prop-2-enoylamino]pentanedioate
CID 86740992
(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-propylpropanamide
CID 7581820
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N,N'-dipentylpentanediamide
CID 13421042
3-amino-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-hydroxypropanamide
CID 87750204
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630603
(2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562981
2-cyclopropyl-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid
CID 55108577
3-(furan-2-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 75619467
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630929

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid (CID 107564277) is (2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid is CCC[C@H](NC(=O)/C=C/c1ccco1)C(=O)O.
What is the InChIKey of (2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid?
The InChIKey is XIGMCAQUNDHUCN-FGEFZZPRSA-N. The full InChI is InChI=1S/C12H15NO4/c1-2-4-10(12(15)16)13-11(14)7-6-9-5-3-8-17-9/h3,5-8,10H,2,4H2,1H3,(H,13,14)(H,15,16)/b7-6+/t10-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid?
(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid has a molecular weight of 237.26 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 107564277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).