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

C17H17BrN2O6 — CID 7122484

IUPAC(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1)C(=O)O
InChIInChI=1S/C17H17BrN2O6/c1-9(2)14(17(23)24)20-15(21)11(8-10-4-3-7-25-10)19-16(22)12-5-6-13(18)26-12/h3-9,14H,1-2H3,(H,19,22)(H,20,21)(H,23,24)/b11-8-/t14-/m0/s1
InChIKeyKDCZJTGZJYAWRL-MSKHEQNASA-N
MW425.24 g/mol
LogP2.63
Rot. Bonds7

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

(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylbutanoic acid (PubChem CID 7122484) has the molecular formula C17H17BrN2O6 and a molecular weight of 425.24 g/mol. Its IUPAC name is (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
PubChem CID7122484
Molecular FormulaC17H17BrN2O6
Molecular Weight425.24 g/mol
Exact Mass424.03
IUPAC Name(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1)C(=O)O
InChIInChI=1S/C17H17BrN2O6/c1-9(2)14(17(23)24)20-15(21)11(8-10-4-3-7-25-10)19-16(22)12-5-6-13(18)26-12/h3-9,14H,1-2H3,(H,19,22)(H,20,21)(H,23,24)/b11-8-/t14-/m0/s1
InChIKeyKDCZJTGZJYAWRL-MSKHEQNASA-N
XLogP2.63
TPSA121.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.24
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid
CID 92848509
(2R)-2-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-bromophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 40879367
5-bromo-N-[1-(furan-2-yl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 2919273
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
(2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 7438808
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
(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 27543501
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(1-phenoxypropan-2-ylamino)prop-1-en-2-yl]benzamide
CID 133160677
N-[(Z)-1-(furan-2-yl)-3-[1-(4-methylphenyl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 133210525
N-[(Z)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 100586118

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylbutanoic acid (CID 7122484) is (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1)C(=O)O.
What is the InChIKey of (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The InChIKey is KDCZJTGZJYAWRL-MSKHEQNASA-N. The full InChI is InChI=1S/C17H17BrN2O6/c1-9(2)14(17(23)24)20-15(21)11(8-10-4-3-7-25-10)19-16(22)12-5-6-13(18)26-12/h3-9,14H,1-2H3,(H,19,22)(H,20,21)(H,23,24)/b11-8-/t14-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 425.24 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 7122484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).