(2S)-2-[[(E)-3-(3-bromophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoic acid

C22H23BrN2O4 — CID 6361092

IUPAC(2S)-2-[[(E)-3-(3-bromophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)/C(=C\c1cccc(Br)c1)NC(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C22H23BrN2O4/c1-3-5-18(22(28)29)24-21(27)19(13-15-6-4-7-17(23)12-15)25-20(26)16-10-8-14(2)9-11-16/h4,6-13,18H,3,5H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/b19-13+/t18-/m0/s1
InChIKeyBGOLFVZCYFVQHY-DYGKOUCMSA-N
MW459.34 g/mol
LogP3.90
Rot. Bonds8

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

(2S)-2-[[(E)-3-(3-bromophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoic acid (PubChem CID 6361092) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(3-bromophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(3-bromophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoic acid
PubChem CID6361092
Molecular FormulaC22H23BrN2O4
Molecular Weight459.34 g/mol
Exact Mass458.08
IUPAC Name(2S)-2-[[(E)-3-(3-bromophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)/C(=C\c1cccc(Br)c1)NC(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C22H23BrN2O4/c1-3-5-18(22(28)29)24-21(27)19(13-15-6-4-7-17(23)12-15)25-20(26)16-10-8-14(2)9-11-16/h4,6-13,18H,3,5H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/b19-13+/t18-/m0/s1
InChIKeyBGOLFVZCYFVQHY-DYGKOUCMSA-N
XLogP3.90
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 ≤ 53.90
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)-3-(3-bromophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoic acid
CID 2279946
(2R)-2-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2270603
(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2187662
(2R)-2-[[(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoate
CID 2279852
2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]octanoic acid
CID 6374448
(2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]octanoic acid
CID 41031408
2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 2851875
N-[(Z)-3-(ethylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 2186045
N-[(Z)-1-(3-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-4-methylbenzamide
CID 46861054
2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630920
(2S,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate
CID 6897951
(2R,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate
CID 7500697

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(3-bromophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[(E)-3-(3-bromophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoic acid (CID 6361092) is (2S)-2-[[(E)-3-(3-bromophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-(3-bromophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[(E)-3-(3-bromophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoic acid is CCC[C@H](NC(=O)/C(=C\c1cccc(Br)c1)NC(=O)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(E)-3-(3-bromophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoic acid?
The InChIKey is BGOLFVZCYFVQHY-DYGKOUCMSA-N. The full InChI is InChI=1S/C22H23BrN2O4/c1-3-5-18(22(28)29)24-21(27)19(13-15-6-4-7-17(23)12-15)25-20(26)16-10-8-14(2)9-11-16/h4,6-13,18H,3,5H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/b19-13+/t18-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(3-bromophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoic acid?
(2S)-2-[[(E)-3-(3-bromophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoic acid has a molecular weight of 459.34 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(3-bromophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 6361092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).