(2R)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid

C15H13BrN2O6 — CID 92848509

IUPAC(2R)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1)C(=O)O
InChIInChI=1S/C15H13BrN2O6/c1-8(15(21)22)17-13(19)10(7-9-3-2-6-23-9)18-14(20)11-4-5-12(16)24-11/h2-8H,1H3,(H,17,19)(H,18,20)(H,21,22)/b10-7-/t8-/m1/s1
InChIKeyOBYASUABGHEJEI-FBHKUJJOSA-N
MW397.18 g/mol
LogP2.00
Rot. Bonds6

About (2R)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid

(2R)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid (PubChem CID 92848509) has the molecular formula C15H13BrN2O6 and a molecular weight of 397.18 g/mol. Its IUPAC name is (2R)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid
PubChem CID92848509
Molecular FormulaC15H13BrN2O6
Molecular Weight397.18 g/mol
Exact Mass396.00
IUPAC Name(2R)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1)C(=O)O
InChIInChI=1S/C15H13BrN2O6/c1-8(15(21)22)17-13(19)10(7-9-3-2-6-23-9)18-14(20)11-4-5-12(16)24-11/h2-8H,1H3,(H,17,19)(H,18,20)(H,21,22)/b10-7-/t8-/m1/s1
InChIKeyOBYASUABGHEJEI-FBHKUJJOSA-N
XLogP2.00
TPSA121.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.18
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 7122484
5-bromo-N-[1-(furan-2-yl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 2919273
(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 27543501
4-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 6971973
N-[(E)-1-(furan-2-yl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide
CID 5344061
2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]propanoic acid
CID 3137771
(2R)-2-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-bromophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 40879367
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(pentan-2-ylamino)prop-1-en-2-yl]benzamide
CID 133201727
(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 2291926
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(1-phenoxypropan-2-ylamino)prop-1-en-2-yl]benzamide
CID 133160677
2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 2885080
N-[(Z)-1-(furan-2-yl)-3-[1-(4-methylphenyl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 133210525

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid (CID 92848509) is (2R)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid is C[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1)C(=O)O.
What is the InChIKey of (2R)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is OBYASUABGHEJEI-FBHKUJJOSA-N. The full InChI is InChI=1S/C15H13BrN2O6/c1-8(15(21)22)17-13(19)10(7-9-3-2-6-23-9)18-14(20)11-4-5-12(16)24-11/h2-8H,1H3,(H,17,19)(H,18,20)(H,21,22)/b10-7-/t8-/m1/s1.
What are the key properties of (2R)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid?
(2R)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 397.18 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 92848509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).