(2S)-2-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid

C22H23BrN2O4 — CID 6360595

IUPAC(2S)-2-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C22H23BrN2O4/c1-14(2)12-19(22(28)29)25-21(27)18(13-15-8-10-17(23)11-9-15)24-20(26)16-6-4-3-5-7-16/h3-11,13-14,19H,12H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/b18-13+/t19-/m0/s1
InChIKeyTXKDIQNJWBYHSI-BIRYMOPTSA-N
MW459.34 g/mol
LogP3.84
Rot. Bonds8

About (2S)-2-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 6360595) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is (2S)-2-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID6360595
Molecular FormulaC22H23BrN2O4
Molecular Weight459.34 g/mol
Exact Mass458.08
IUPAC Name(2S)-2-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C22H23BrN2O4/c1-14(2)12-19(22(28)29)25-21(27)18(13-15-8-10-17(23)11-9-15)24-20(26)16-6-4-3-5-7-16/h3-11,13-14,19H,12H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/b18-13+/t19-/m0/s1
InChIKeyTXKDIQNJWBYHSI-BIRYMOPTSA-N
XLogP3.84
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 2281282
(2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 7453155
2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 2851875
(2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 7353533
(2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2282287
(2S)-2-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2267529
(2R)-2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid
CID 2297740
ethyl (2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 7500596
2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid
CID 2885582
2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]butanedioic acid
CID 6109488
(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 92848521
(2S)-2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 163055448

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid (CID 6360595) is (2S)-2-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is TXKDIQNJWBYHSI-BIRYMOPTSA-N. The full InChI is InChI=1S/C22H23BrN2O4/c1-14(2)12-19(22(28)29)25-21(27)18(13-15-8-10-17(23)11-9-15)24-20(26)16-6-4-3-5-7-16/h3-11,13-14,19H,12H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/b18-13+/t19-/m0/s1.
What are the key properties of (2S)-2-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 459.34 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 6360595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).