(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

C19H19BrN2O5S — CID 2291926

IUPAC(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)/C(=C/c1ccccc1)NC(=O)c1ccc(Br)o1)C(=O)O
InChIInChI=1S/C19H19BrN2O5S/c1-28-10-9-13(19(25)26)21-17(23)14(11-12-5-3-2-4-6-12)22-18(24)15-7-8-16(20)27-15/h2-8,11,13H,9-10H2,1H3,(H,21,23)(H,22,24)(H,25,26)/b14-11-/t13-/m0/s1
InChIKeyHYVGYNVPDADYCV-UROBUVALSA-N
MW467.34 g/mol
LogP3.14
Rot. Bonds9

About (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 2291926) has the molecular formula C19H19BrN2O5S and a molecular weight of 467.34 g/mol. Its IUPAC name is (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID2291926
Molecular FormulaC19H19BrN2O5S
Molecular Weight467.34 g/mol
Exact Mass466.02
IUPAC Name(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)/C(=C/c1ccccc1)NC(=O)c1ccc(Br)o1)C(=O)O
InChIInChI=1S/C19H19BrN2O5S/c1-28-10-9-13(19(25)26)21-17(23)14(11-12-5-3-2-4-6-12)22-18(24)15-7-8-16(20)27-15/h2-8,11,13H,9-10H2,1H3,(H,21,23)(H,22,24)(H,25,26)/b14-11-/t13-/m0/s1
InChIKeyHYVGYNVPDADYCV-UROBUVALSA-N
XLogP3.14
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 2851875
(2S)-2-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoate
CID 7261460
(2R)-2-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-bromophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 40879367
(2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 98126242
(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoate
CID 7375615
2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 2897825
5-bromo-N-[3-(naphthalen-2-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 3126160
2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid
CID 2885582
(2R)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid
CID 92848509
(2S)-2-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 6360595
5-bromo-N-[3-(ethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 4608488
(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 7122484

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (CID 2291926) is (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)/C(=C/c1ccccc1)NC(=O)c1ccc(Br)o1)C(=O)O.
What is the InChIKey of (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is HYVGYNVPDADYCV-UROBUVALSA-N. The full InChI is InChI=1S/C19H19BrN2O5S/c1-28-10-9-13(19(25)26)21-17(23)14(11-12-5-3-2-4-6-12)22-18(24)15-7-8-16(20)27-15/h2-8,11,13H,9-10H2,1H3,(H,21,23)(H,22,24)(H,25,26)/b14-11-/t13-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 467.34 g/mol, XLogP of 3.14, 9 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-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 2291926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).